About 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile
7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile (PubChem CID 172944126) has the molecular formula C354H129F33N70S4
and a molecular weight of 6117.62 g/mol. Its IUPAC name is 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile.
Frequently Asked Questions
What is the IUPAC name of 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile?
The IUPAC name of 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile (CID 172944126) is 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile.
What is the SMILES notation for 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile?
The canonical SMILES for 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)c4c(F)c(F)c(F)c(F)c4c3F)ccc2-c2nc3c(nc21)-c1ccc(-c2c(F)c(F)c4c(F)c(F)c(F)c(F)c4c2F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)s3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)s2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)nc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(F)nc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc4ccccc4c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc4ccccc4c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3cc(F)nc(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)nc(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C#N)c(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc([N+]#[C-])c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)s3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc(C)s5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(F)nc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc(F)nc5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc4ccccc4c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc6ccccc6c5)ccc4c3nc12.
What is the InChIKey of 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile?
The InChIKey is DXPJHWJTBWZOHC-GSYHRFRBSA-N. The full InChI is InChI=1S/C44H7F13N6.C44H20N6.C40H20N6.C34H10F4N8.C34H13F3N6S2.2C34H12F2N8.C30H10F4N8.C30H13F3N6S2.C30H12F2N8/c1-60-20(10-58)23-17-7-12(16-9-19(45)25-26(29(16)46)34(51)38(55)37(54)32(25)49)3-5-14(17)41-43(23)63-42-15-6-4-13(8-18(15)24(44(42)62-41)21(11-59)61-2)22-30(47)27-28(33(50)31(22)48)36(53)40(57)39(56)35(27)52;1-47-37(23-45)39-35-21-31(29-13-11-25-7-3-5-9-27(25)19-29)15-17-33(35)41-43(39)49-42-34-18-16-32(30-14-12-26-8-4-6-10-28(26)20-30)22-36(34)40(44(42)50-41)38(24-46)48-2;1-41-45-37-33-21-29(27-13-11-23-7-3-5-9-25(23)19-27)15-17-31(33)35-39(37)43-36-32-18-16-30(22-34(32)38(46-42-2)40(36)44-35)28-14-12-24-8-4-6-10-26(24)20-28;1-41-23(13-39)29-21-7-15(17-9-25(35)43-26(36)10-17)3-5-19(21)31-33(29)45-32-20-6-4-16(18-11-27(37)44-28(38)12-18)8-22(20)30(34(32)46-31)24(14-40)42-2;1-16-4-9-25(44-16)17-5-7-19-21(12-17)28(23(14-38)40-2)32-30(19)42-33-29(24(15-39)41-3)22-13-18(6-8-20(22)31(33)43-32)26-10-11-27(45-26)34(35,36)37;1-39-25(13-37)29-23-11-17(19-5-9-27(35)41-15-19)3-7-21(23)31-33(29)43-32-22-8-4-18(20-6-10-28(36)42-16-20)12-24(22)30(34(32)44-31)26(14-38)40-2;1-38-28-11-8-20(15-27(28)36)18-7-10-23-25(13-18)32(44-40-3)34-30(23)42-33-29(41-34)22-9-6-17(12-24(22)31(33)43-39-2)19-4-5-21(16-37)26(35)14-19;1-35-41-27-19-7-13(15-9-21(31)37-22(32)10-15)3-5-17(19)25-29(27)39-26-18-6-4-14(16-11-23(33)38-24(34)12-16)8-20(18)28(42-36-2)30(26)40-25;1-14-4-9-21(40-14)15-5-7-17-19(12-15)26(38-34-2)28-24(17)36-29-25(37-28)18-8-6-16(13-20(18)27(29)39-35-3)22-10-11-23(41-22)30(31,32)33;1-33-39-27-21-11-15(17-5-9-23(31)35-13-17)3-7-19(21)25-29(27)37-26-20-8-4-16(18-6-10-24(32)36-14-18)12-22(20)28(40-34-2)30(26)38-25/h3-9H;3-22H;3-22H;3-12H;4-13H,1H3;3-12,15-16H;4-15H;3-12H;4-13H,1H3;3-14H/b23-20-,24-21+;39-37-,40-38+;45-37-,46-38+;29-23-,30-24+;28-23+,29-24-;29-25-,30-26+;43-31-,44-32+;41-27-,42-28+;38-26+,39-27-;39-27-,40-28+.
What are the key properties of 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile?
7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile has a molecular weight of 6117.62 g/mol, XLogP of 83.88, 20 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-7-(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile is sourced from PubChem (CID 172944126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).