2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile

C38H20F6N6 — CID 162557019

IUPAC2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile
SMILESCC12NC3=C(N=C1c1cc(-c4ccc(C(F)(F)F)cc4)ccc1C2=C(C#N)C#N)/C(=C(\N)C#N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc13
InChIInChI=1S/C38H20F6N6/c1-36-32(23(16-45)17-46)27-13-7-22(20-4-10-25(11-5-20)38(42,43)44)15-29(27)35(36)49-34-31(30(48)18-47)26-12-6-21(14-28(26)33(34)50-36)19-2-8-24(9-3-19)37(39,40)41/h2-15,50H,48H2,1H3/b31-30-
InChIKeyGVHRHIWXHHYVFE-KTMFPKCZSA-N
MW674.61 g/mol
LogP8.60
Rot. Bonds2

About 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile

2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile (PubChem CID 162557019) has the molecular formula C38H20F6N6 and a molecular weight of 674.61 g/mol. Its IUPAC name is 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile
PubChem CID162557019
Molecular FormulaC38H20F6N6
Molecular Weight674.61 g/mol
Exact Mass674.17
IUPAC Name2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile
SMILESCC12NC3=C(N=C1c1cc(-c4ccc(C(F)(F)F)cc4)ccc1C2=C(C#N)C#N)/C(=C(\N)C#N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc13
InChIInChI=1S/C38H20F6N6/c1-36-32(23(16-45)17-46)27-13-7-22(20-4-10-25(11-5-20)38(42,43)44)15-29(27)35(36)49-34-31(30(48)18-47)26-12-6-21(14-28(26)33(34)50-36)19-2-8-24(9-3-19)37(39,40)41/h2-15,50H,48H2,1H3/b31-30-
InChIKeyGVHRHIWXHHYVFE-KTMFPKCZSA-N
XLogP8.60
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile with MolForge

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Related Compounds

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CID 88884319
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-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-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 157329307
(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[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
CID 58013021
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
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2-hydroxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 53220126
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
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(2E)-2-[(25Z)-25-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]-2-isocyanoacetonitrile
CID 58518195
2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile
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CID 138572724
5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxamide
CID 169403087

Frequently Asked Questions

What is the IUPAC name of 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile?
The IUPAC name of 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile (CID 162557019) is 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile is CC12NC3=C(N=C1c1cc(-c4ccc(C(F)(F)F)cc4)ccc1C2=C(C#N)C#N)/C(=C(\N)C#N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc13.
What is the InChIKey of 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile?
The InChIKey is GVHRHIWXHHYVFE-KTMFPKCZSA-N. The full InChI is InChI=1S/C38H20F6N6/c1-36-32(23(16-45)17-46)27-13-7-22(20-4-10-25(11-5-20)38(42,43)44)15-29(27)35(36)49-34-31(30(48)18-47)26-12-6-21(14-28(26)33(34)50-36)19-2-8-24(9-3-19)37(39,40)41/h2-15,50H,48H2,1H3/b31-30-.
What are the key properties of 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile?
2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile has a molecular weight of 674.61 g/mol, XLogP of 8.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(20Z)-20-[amino(cyano)methylidene]-11-methyl-6,16-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,14(19),15,17-octaen-10-ylidene]propanedinitrile is sourced from PubChem (CID 162557019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).