2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile

C37H27N3 — CID 146518397

IUPAC2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1CC=CC=C1n1c2cc(-c3ccccc3)ccc2c2c(N3c4ccccc4C4=CC=CCC43)cccc21
InChIInChI=1S/C37H27N3/c38-24-27-13-4-7-16-31(27)39-34-19-10-20-35(40-32-17-8-5-14-28(32)29-15-6-9-18-33(29)40)37(34)30-22-21-26(23-36(30)39)25-11-2-1-3-12-25/h1-12,14-17,19-23,27,33H,13,18H2
InChIKeyBGHOPWRVNMWSTK-UHFFFAOYSA-N
MW513.64 g/mol
LogP9.27
Rot. Bonds3

About 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile

2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 146518397) has the molecular formula C37H27N3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID146518397
Molecular FormulaC37H27N3
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC Name2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1CC=CC=C1n1c2cc(-c3ccccc3)ccc2c2c(N3c4ccccc4C4=CC=CCC43)cccc21
InChIInChI=1S/C37H27N3/c38-24-27-13-4-7-16-31(27)39-34-19-10-20-35(40-32-17-8-5-14-28(32)29-15-6-9-18-33(29)40)37(34)30-22-21-26(23-36(30)39)25-11-2-1-3-12-25/h1-12,14-17,19-23,27,33H,13,18H2
InChIKeyBGHOPWRVNMWSTK-UHFFFAOYSA-N
XLogP9.27
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole
CID 143136477
9-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,9a-dihydrocarbazole
CID 166917692
9-[4-[6-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-4-yl]phenyl]carbazole
CID 90337088
5,9-diphenyl-4,4a-dihydrobenzo[b]carbazole
CID 91156957
6-[4-methyl-3-(2-methylphenyl)phenyl]-9-(4-phenylphenyl)-1,9a-dihydrocarbazole
CID 167230365
3-phenyl-9-[10-[9-[10-(6-phenyl-1,9a-dihydrocarbazol-9-yl)anthracen-9-yl]dibenzofuran-2-yl]anthracen-9-yl]carbazole
CID 163496635
2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144956732
2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 146518018
9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole
CID 170143175
4-(5,9-diphenylcarbazol-2-yl)-N,N-diphenylaniline
CID 169010334
4-[9-[2-[4-(9,9-dimethyl-8,8a-dihydrofluoren-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174271738
4-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-(3-phenylphenyl)carbazole
CID 165386046

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 146518397) is 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1CC=CC=C1n1c2cc(-c3ccccc3)ccc2c2c(N3c4ccccc4C4=CC=CCC43)cccc21.
What is the InChIKey of 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is BGHOPWRVNMWSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3/c38-24-27-13-4-7-16-31(27)39-34-19-10-20-35(40-32-17-8-5-14-28(32)29-15-6-9-18-33(29)40)37(34)30-22-21-26(23-36(30)39)25-11-2-1-3-12-25/h1-12,14-17,19-23,27,33H,13,18H2.
What are the key properties of 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?
2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 513.64 g/mol, XLogP of 9.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,9a-dihydrocarbazol-9-yl)-2-phenylcarbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 146518397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).