11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile

C40H26N4O — CID 123910961

IUPAC11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile
SMILESN#CC1=Cc2nc3c4ccc(-c5ccccc5)c5c(C#N)ccc(c(=O)n3c2CC1(CCc1ccccc1)c1ccccc1)c54
InChIInChI=1S/C40H26N4O/c41-24-28-16-17-33-37-32(19-18-31(36(28)37)27-12-6-2-7-13-27)38-43-34-22-30(25-42)40(29-14-8-3-9-15-29,23-35(34)44(38)39(33)45)21-20-26-10-4-1-5-11-26/h1-19,22H,20-21,23H2
InChIKeyBESBVBYRVSALDO-UHFFFAOYSA-N
MW578.68 g/mol
LogP8.01
Rot. Bonds5

About 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile

11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile (PubChem CID 123910961) has the molecular formula C40H26N4O and a molecular weight of 578.68 g/mol. Its IUPAC name is 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile.

Molecular Properties

Compound Name11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile
PubChem CID123910961
Molecular FormulaC40H26N4O
Molecular Weight578.68 g/mol
Exact Mass578.21
IUPAC Name11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile
SMILESN#CC1=Cc2nc3c4ccc(-c5ccccc5)c5c(C#N)ccc(c(=O)n3c2CC1(CCc1ccccc1)c1ccccc1)c54
InChIInChI=1S/C40H26N4O/c41-24-28-16-17-33-37-32(19-18-31(36(28)37)27-12-6-2-7-13-27)38-43-34-22-30(25-42)40(29-14-8-3-9-15-29,23-35(34)44(38)39(33)45)21-20-26-10-4-1-5-11-26/h1-19,22H,20-21,23H2
InChIKeyBESBVBYRVSALDO-UHFFFAOYSA-N
XLogP8.01
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile with MolForge

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Related Compounds

7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile
CID 123877688
18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile
CID 123615905
7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile
CID 140726026
11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;11-oxo-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile;11-oxo-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6,15-dicarbonitrile;toluene
CID 159720545
15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile
CID 161117628
11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile
CID 71113739
15-isocyano-17-(2-methylphenyl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one;15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile
CID 158409644
17-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-15-carbonitrile
CID 121425929
4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile
CID 154620524
(E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile
CID 167007150
5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile
CID 130252643
5,7,17-triphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 71093730

Frequently Asked Questions

What is the IUPAC name of 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile?
The IUPAC name of 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile (CID 123910961) is 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile.
What is the SMILES notation for 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile?
The canonical SMILES for 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile is N#CC1=Cc2nc3c4ccc(-c5ccccc5)c5c(C#N)ccc(c(=O)n3c2CC1(CCc1ccccc1)c1ccccc1)c54.
What is the InChIKey of 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile?
The InChIKey is BESBVBYRVSALDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c41-24-28-16-17-33-37-32(19-18-31(36(28)37)27-12-6-2-7-13-27)38-43-34-22-30(25-42)40(29-14-8-3-9-15-29,23-35(34)44(38)39(33)45)21-20-26-10-4-1-5-11-26/h1-19,22H,20-21,23H2.
What are the key properties of 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile?
11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile has a molecular weight of 578.68 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile is sourced from PubChem (CID 123910961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).