4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile

C47H27N7 — CID 163904587

IUPAC4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile
SMILESN#Cc1cc(C#N)c2c(c1)NC(c1ccccc1)N=C2c1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc1C#N
InChIInChI=1S/C47H27N7/c48-26-29-21-32(28-50)45-40(22-29)51-47(30-11-3-1-4-12-30)52-46(45)35-20-19-34(23-31(35)27-49)54-42-18-10-8-16-37(42)39-24-38-36-15-7-9-17-41(36)53(43(38)25-44(39)54)33-13-5-2-6-14-33/h1-25,47,51H
InChIKeyQMVHCNYLPRKOAG-UHFFFAOYSA-N
MW689.78 g/mol
LogP10.46
Rot. Bonds4

About 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile

4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile (PubChem CID 163904587) has the molecular formula C47H27N7 and a molecular weight of 689.78 g/mol. Its IUPAC name is 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile.

Molecular Properties

Compound Name4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile
PubChem CID163904587
Molecular FormulaC47H27N7
Molecular Weight689.78 g/mol
Exact Mass689.23
IUPAC Name4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile
SMILESN#Cc1cc(C#N)c2c(c1)NC(c1ccccc1)N=C2c1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc1C#N
InChIInChI=1S/C47H27N7/c48-26-29-21-32(28-50)45-40(22-29)51-47(30-11-3-1-4-12-30)52-46(45)35-20-19-34(23-31(35)27-49)54-42-18-10-8-16-37(42)39-24-38-36-15-7-9-17-41(36)53(43(38)25-44(39)54)33-13-5-2-6-14-33/h1-25,47,51H
InChIKeyQMVHCNYLPRKOAG-UHFFFAOYSA-N
XLogP10.46
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-phenyl-5-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]indolo[2,3-b]carbazole
CID 163618341
7-[4-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-5-pyridin-2-ylindolo[2,3-b]carbazole
CID 163454570
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931
9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958191
3,5-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 166572197
9-[3-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 134508127
4-(4-carbazol-9-ylphenyl)-5-triphenylsilylbenzene-1,3-dicarbonitrile
CID 163556606
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476292
11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylindolo[3,2-b]carbazole
CID 137220455
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)benzonitrile
CID 134508120

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile?
The IUPAC name of 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile (CID 163904587) is 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile.
What is the SMILES notation for 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile?
The canonical SMILES for 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile is N#Cc1cc(C#N)c2c(c1)NC(c1ccccc1)N=C2c1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc1C#N.
What is the InChIKey of 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile?
The InChIKey is QMVHCNYLPRKOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N7/c48-26-29-21-32(28-50)45-40(22-29)51-47(30-11-3-1-4-12-30)52-46(45)35-20-19-34(23-31(35)27-49)54-42-18-10-8-16-37(42)39-24-38-36-15-7-9-17-41(36)53(43(38)25-44(39)54)33-13-5-2-6-14-33/h1-25,47,51H.
What are the key properties of 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile?
4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile has a molecular weight of 689.78 g/mol, XLogP of 10.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-1,2-dihydroquinazoline-5,7-dicarbonitrile is sourced from PubChem (CID 163904587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).