2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile

C38H27N3 — CID 146181936

IUPAC2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile
SMILESCc1ccc2c(c1)c1cccc(-c3cccc4c5ccccc5n(C5=CC=CCC5)c34)c1n2-c1ccccc1C#N
InChIInChI=1S/C38H27N3/c1-25-21-22-36-33(23-25)32-18-10-17-31(38(32)41(36)34-19-7-5-11-26(34)24-39)30-16-9-15-29-28-14-6-8-20-35(28)40(37(29)30)27-12-3-2-4-13-27/h2-3,5-12,14-23H,4,13H2,1H3
InChIKeyHFPIVPBQJVXTBR-UHFFFAOYSA-N
MW525.66 g/mol
LogP9.93
Rot. Bonds3

About 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile

2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile (PubChem CID 146181936) has the molecular formula C38H27N3 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile
PubChem CID146181936
Molecular FormulaC38H27N3
Molecular Weight525.66 g/mol
Exact Mass525.22
IUPAC Name2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile
SMILESCc1ccc2c(c1)c1cccc(-c3cccc4c5ccccc5n(C5=CC=CCC5)c34)c1n2-c1ccccc1C#N
InChIInChI=1S/C38H27N3/c1-25-21-22-36-33(23-25)32-18-10-17-31(38(32)41(36)34-19-7-5-11-26(34)24-39)30-16-9-15-29-28-14-6-8-20-35(28)40(37(29)30)27-12-3-2-4-13-27/h2-3,5-12,14-23H,4,13H2,1H3
InChIKeyHFPIVPBQJVXTBR-UHFFFAOYSA-N
XLogP9.93
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217
9-(4-cyanophenyl)-8-[9-(2-cyanophenyl)carbazol-1-yl]carbazole-3-carbonitrile
CID 139351913
14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
CID 121386164
11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)boronic acid
CID 153238097
2-[1-(7,9-diphenylcarbazol-1-yl)carbazol-9-yl]benzonitrile
CID 139351898
3,6-dimethyl-9-[2-[2-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170060425
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3-methylcarbazole
CID 170201849
9-(2-cyanophenyl)-5-[9-(4-cyanophenyl)carbazol-1-yl]carbazole-3-carbonitrile
CID 139351879
9-(4-cyanocyclohexen-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile
CID 146181908
4-benzylbenzonitrile;9-cyclohexa-1,3-dien-1-yl-3-methylcarbazole;dibenzofuran-4-ylmethanamine;ethane;hydrazine
CID 142364448
12-cyclohexa-1,3-dien-1-yl-16-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 155238282

Frequently Asked Questions

What is the IUPAC name of 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile?
The IUPAC name of 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile (CID 146181936) is 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile is Cc1ccc2c(c1)c1cccc(-c3cccc4c5ccccc5n(C5=CC=CCC5)c34)c1n2-c1ccccc1C#N.
What is the InChIKey of 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile?
The InChIKey is HFPIVPBQJVXTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3/c1-25-21-22-36-33(23-25)32-18-10-17-31(38(32)41(36)34-19-7-5-11-26(34)24-39)30-16-9-15-29-28-14-6-8-20-35(28)40(37(29)30)27-12-3-2-4-13-27/h2-3,5-12,14-23H,4,13H2,1H3.
What are the key properties of 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile?
2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile has a molecular weight of 525.66 g/mol, XLogP of 9.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile is sourced from PubChem (CID 146181936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).