10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile

C38H21N3 — CID 164529050

IUPAC10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
SMILESN#Cc1ccc2c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc4c5ccc(C#N)cc5n(c2c1)c34
InChIInChI=1S/C38H21N3/c39-22-24-11-13-32-34-20-31(21-35-33-14-12-25(23-40)16-37(33)41(38(34)35)36(32)15-24)30-18-28(26-7-3-1-4-8-26)17-29(19-30)27-9-5-2-6-10-27/h1-21H
InChIKeyJHXJRQNTHXXJJN-UHFFFAOYSA-N
MW519.61 g/mol
LogP9.58
Rot. Bonds3

About 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile

10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile (PubChem CID 164529050) has the molecular formula C38H21N3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile.

Molecular Properties

Compound Name10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
PubChem CID164529050
Molecular FormulaC38H21N3
Molecular Weight519.61 g/mol
Exact Mass519.17
IUPAC Name10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
SMILESN#Cc1ccc2c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc4c5ccc(C#N)cc5n(c2c1)c34
InChIInChI=1S/C38H21N3/c39-22-24-11-13-32-34-20-31(21-35-33-14-12-25(23-40)16-37(33)41(38(34)35)36(32)15-24)30-18-28(26-7-3-1-4-8-26)17-29(19-30)27-9-5-2-6-10-27/h1-21H
InChIKeyJHXJRQNTHXXJJN-UHFFFAOYSA-N
XLogP9.58
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile with MolForge

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Related Compounds

10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164529101
10-(4-dibenzofuran-1-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164528888
9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164528728
11-phenyl-23-(3-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),17(22),18,20-dodecaene-5,20-dicarbonitrile
CID 167153542
5,10-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162740169
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 148822531
7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile
CID 139396420
3-phenyl-3,22-diazaoctacyclo[13.13.1.14,8.02,13.016,21.022,29.023,28.012,30]triaconta-1,4,6,8(30),9,11,13,15(29),16(21),17,19,23(28),24,26-tetradecaene-19,25-dicarbonitrile
CID 164528942
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?
The IUPAC name of 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile (CID 164529050) is 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile.
What is the SMILES notation for 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?
The canonical SMILES for 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile is N#Cc1ccc2c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc4c5ccc(C#N)cc5n(c2c1)c34.
What is the InChIKey of 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?
The InChIKey is JHXJRQNTHXXJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3/c39-22-24-11-13-32-34-20-31(21-35-33-14-12-25(23-40)16-37(33)41(38(34)35)36(32)15-24)30-18-28(26-7-3-1-4-8-26)17-29(19-30)27-9-5-2-6-10-27/h1-21H.
What are the key properties of 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?
10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile has a molecular weight of 519.61 g/mol, XLogP of 9.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile is sourced from PubChem (CID 164529050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).