2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile

C44H28N4O — CID 155299799

IUPAC2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(C#N)c2-n2c3c(c4ccccc42)CC2Oc4ccccc4C2=C3)cc(-n2c3c(c4ccccc42)C=CCC3)c1
InChIInChI=1S/C44H28N4O/c45-25-27-20-29(22-30(21-27)47-38-16-5-1-11-32(38)33-12-2-6-17-39(33)47)31-15-9-10-28(26-46)44(31)48-40-18-7-3-13-34(40)36-24-43-37(23-41(36)48)35-14-4-8-19-42(35)49-43/h1-5,7-16,18-23,43H,6,17,24H2
InChIKeyZANVVGCMGYBZBJ-UHFFFAOYSA-N
MW628.74 g/mol
LogP9.80
Rot. Bonds3

About 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile

2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 155299799) has the molecular formula C44H28N4O and a molecular weight of 628.74 g/mol. Its IUPAC name is 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
PubChem CID155299799
Molecular FormulaC44H28N4O
Molecular Weight628.74 g/mol
Exact Mass628.23
IUPAC Name2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(C#N)c2-n2c3c(c4ccccc42)CC2Oc4ccccc4C2=C3)cc(-n2c3c(c4ccccc42)C=CCC3)c1
InChIInChI=1S/C44H28N4O/c45-25-27-20-29(22-30(21-27)47-38-16-5-1-11-32(38)33-12-2-6-17-39(33)47)31-15-9-10-28(26-46)44(31)48-40-18-7-3-13-34(40)36-24-43-37(23-41(36)48)35-14-4-8-19-42(35)49-43/h1-5,7-16,18-23,43H,6,17,24H2
InChIKeyZANVVGCMGYBZBJ-UHFFFAOYSA-N
XLogP9.80
TPSA66.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163634087
2-carbazol-9-yl-3-[3-cyano-5-[4-(1,2-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]phenyl]benzonitrile
CID 155086412
2-(2-carbazol-9-ylphenyl)-5-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163584925
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129300362
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile
CID 155085863
4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280665
3,5-bis(3,4-dihydrocarbazol-9-yl)benzonitrile
CID 174292944
2-carbazol-9-yl-3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 129300180
5-[2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 163927209
9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile
CID 167280509

Frequently Asked Questions

What is the IUPAC name of 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile (CID 155299799) is 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile is N#Cc1cc(-c2cccc(C#N)c2-n2c3c(c4ccccc42)CC2Oc4ccccc4C2=C3)cc(-n2c3c(c4ccccc42)C=CCC3)c1.
What is the InChIKey of 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is ZANVVGCMGYBZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O/c45-25-27-20-29(22-30(21-27)47-38-16-5-1-11-32(38)33-12-2-6-17-39(33)47)31-15-9-10-28(26-46)44(31)48-40-18-7-3-13-34(40)36-24-43-37(23-41(36)48)35-14-4-8-19-42(35)49-43/h1-5,7-16,18-23,43H,6,17,24H2.
What are the key properties of 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile?
2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 628.74 g/mol, XLogP of 9.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 155299799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).