7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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

C34H12F8N6 — CID 58012976

IUPAC7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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
SMILES[C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)cc(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C34H12F8N6/c1-43-47-29-25-11-15(17-7-19(33(37,38)39)13-21(35)9-17)3-5-23(25)27-31(29)45-28-24-6-4-16(12-26(24)30(48-44-2)32(28)46-27)18-8-20(34(40,41)42)14-22(36)10-18/h3-14H/b47-29-,48-30+
InChIKeyBHRGZKZNEDXCFG-PFPUYOLHSA-N
MW656.50 g/mol
LogP9.08
Rot. Bonds2

About 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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[3-fluoro-5-(trifluoromethyl)phenyl]-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 (PubChem CID 58012976) has the molecular formula C34H12F8N6 and a molecular weight of 656.50 g/mol. Its IUPAC name is 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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.

Molecular Properties

Compound Name7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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
PubChem CID58012976
Molecular FormulaC34H12F8N6
Molecular Weight656.50 g/mol
Exact Mass656.10
IUPAC Name7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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
SMILES[C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)cc(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C34H12F8N6/c1-43-47-29-25-11-15(17-7-19(33(37,38)39)13-21(35)9-17)3-5-23(25)27-31(29)45-28-24-6-4-16(12-26(24)30(48-44-2)32(28)46-27)18-8-20(34(40,41)42)14-22(36)10-18/h3-14H/b47-29-,48-30+
InChIKeyBHRGZKZNEDXCFG-PFPUYOLHSA-N
XLogP9.08
TPSA59.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.50
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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 with MolForge

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Related Compounds

7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-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
CID 172918831
10-N,20-N-diisocyano-7-[3-(trifluoromethyl)phenyl]-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine
CID 58012958
[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide
CID 172917897
[(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
CID 123921491
[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91363734
[20-cyanoimino-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-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]cyanamide
CID 87431353
[(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123831706
(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3(15),4,6(11),7,9,13,16,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;[(26E)-26-isocyanoimino-23-(4-methylphenyl)-9-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
CID 172971870
(2E)-2-[(20Z)-17-[3,5-bis(trifluoromethyl)phenyl]-20-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-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;[(20E)-7-[3,5-bis(trifluoromethyl)phenyl]-17-(3,5-dimethylphenyl)-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,3-bis(4-methylphenyl)-7,8-bis[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,3,4,5,6-pentafluorophenyl)-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-(4-fluoro-3-methylphenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(20E)-17-(4-fluoro-3-methylphenyl)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-7,17-bis(2,3,4,5,6-pentafluorophenyl)-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 172936645
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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-(4-methoxyphenyl)-17-[4-(trifluoromethoxy)phenyl]-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;[(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-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]cyanamide;[(20E)-20-isocyanoimino-17-(4-methoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-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]cyanamide
CID 172960099
[7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide
CID 162557013
[(6E)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-2,8-bis(3,5-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3,4-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(3-fluoro-5-methylphenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-8-(3-fluoro-5-methylphenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 172971170

Frequently Asked Questions

What is the IUPAC name of 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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?
The IUPAC name of 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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 (CID 58012976) is 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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.
What is the SMILES notation for 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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?
The canonical SMILES for 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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 is [C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)cc(C(F)(F)F)c5)ccc4c3nc12.
What is the InChIKey of 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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?
The InChIKey is BHRGZKZNEDXCFG-PFPUYOLHSA-N. The full InChI is InChI=1S/C34H12F8N6/c1-43-47-29-25-11-15(17-7-19(33(37,38)39)13-21(35)9-17)3-5-23(25)27-31(29)45-28-24-6-4-16(12-26(24)30(48-44-2)32(28)46-27)18-8-20(34(40,41)42)14-22(36)10-18/h3-14H/b47-29-,48-30+.
What are the key properties of 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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[3-fluoro-5-(trifluoromethyl)phenyl]-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 has a molecular weight of 656.50 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-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 is sourced from PubChem (CID 58012976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).