2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile

C34H26N4 — CID 94908995

IUPAC2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc2c(c3ccccc13)=N[C@@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23
InChIInChI=1S/C34H26N4/c35-21-25(22-36)28-19-32-33(27-16-8-7-15-26(27)28)37-34-18-10-9-17-30(34)29(23-11-3-1-4-12-23)20-31(38(32)34)24-13-5-2-6-14-24/h1-8,11-16,19-20,29-30H,9-10,17-18H2/t29-,30+,34+/m0/s1
InChIKeySOSSTXKLKWXPIT-YIQDYSAESA-N
MW490.61 g/mol
LogP6.20
Rot. Bonds2

About 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile

2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile (PubChem CID 94908995) has the molecular formula C34H26N4 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile
PubChem CID94908995
Molecular FormulaC34H26N4
Molecular Weight490.61 g/mol
Exact Mass490.22
IUPAC Name2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc2c(c3ccccc13)=N[C@@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23
InChIInChI=1S/C34H26N4/c35-21-25(22-36)28-19-32-33(27-16-8-7-15-26(27)28)37-34-18-10-9-17-30(34)29(23-11-3-1-4-12-23)20-31(38(32)34)24-13-5-2-6-14-24/h1-8,11-16,19-20,29-30H,9-10,17-18H2/t29-,30+,34+/m0/s1
InChIKeySOSSTXKLKWXPIT-YIQDYSAESA-N
XLogP6.20
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile with MolForge

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Related Compounds

(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one
CID 7075427
(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one
CID 40995067
(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine
CID 94903616
2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol
CID 3770419
(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol
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(3S,4S)-2-oxo-1,4,6-triphenyl-3,4-dihydropyridine-3-carbonitrile
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methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 12072267
2-[16-(dicyanomethylidene)-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaen-10-ylidene]propanedinitrile
CID 118330680
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CID 34176616
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile?
The IUPAC name of 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile (CID 94908995) is 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile is N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23.
What is the InChIKey of 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile?
The InChIKey is SOSSTXKLKWXPIT-YIQDYSAESA-N. The full InChI is InChI=1S/C34H26N4/c35-21-25(22-36)28-19-32-33(27-16-8-7-15-26(27)28)37-34-18-10-9-17-30(34)29(23-11-3-1-4-12-23)20-31(38(32)34)24-13-5-2-6-14-24/h1-8,11-16,19-20,29-30H,9-10,17-18H2/t29-,30+,34+/m0/s1.
What are the key properties of 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile?
2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile has a molecular weight of 490.61 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile is sourced from PubChem (CID 94908995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).