7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile

C44H32N3P — CID 135128590

IUPAC7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile
SMILESCc1ccc2c3ccc(P(c4ccccc4)c4ccc5c(c4)N(c4ccccc4)C4C=C(C#N)C=CC54)cc3n(-c3ccccc3)c2c1
InChIInChI=1S/C44H32N3P/c1-30-17-21-37-39-23-19-35(27-43(39)46(41(37)25-30)32-11-5-2-6-12-32)48(34-15-9-4-10-16-34)36-20-24-40-38-22-18-31(29-45)26-42(38)47(44(40)28-36)33-13-7-3-8-14-33/h2-28,38,42H,1H3
InChIKeyGMDPEWXZKCKTCI-UHFFFAOYSA-N
MW633.74 g/mol
LogP9.47
Rot. Bonds5

About 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile

7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile (PubChem CID 135128590) has the molecular formula C44H32N3P and a molecular weight of 633.74 g/mol. Its IUPAC name is 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile.

Molecular Properties

Compound Name7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile
PubChem CID135128590
Molecular FormulaC44H32N3P
Molecular Weight633.74 g/mol
Exact Mass633.23
IUPAC Name7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile
SMILESCc1ccc2c3ccc(P(c4ccccc4)c4ccc5c(c4)N(c4ccccc4)C4C=C(C#N)C=CC54)cc3n(-c3ccccc3)c2c1
InChIInChI=1S/C44H32N3P/c1-30-17-21-37-39-23-19-35(27-43(39)46(41(37)25-30)32-11-5-2-6-12-32)48(34-15-9-4-10-16-34)36-20-24-40-38-22-18-31(29-45)26-42(38)47(44(40)28-36)33-13-7-3-8-14-33/h2-28,38,42H,1H3
InChIKeyGMDPEWXZKCKTCI-UHFFFAOYSA-N
XLogP9.47
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-[(7-cyano-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenylcarbazole-2-carbonitrile
CID 134602358
9-(9-methylcarbazol-2-yl)-4a,9a-dihydrocarbazole-2,7-dicarbonitrile
CID 146280520
2-methyl-9-phenylcarbazole
CID 59552741
6-methyl-9-phenylcarbazole-2-carbonitrile
CID 129176191
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303
9-(3-carbazol-9-ylphenyl)carbazole;9-(4-carbazol-9-ylphenyl)carbazole;3,6-dimethyl-9-phenylcarbazole;ethane;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159290394
3-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;9-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-2-yl]carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 165068663
2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile
CID 167280140
2-methyl-6-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;2-methyl-7-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;6-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole-3-carbonitrile
CID 160584678
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
8-(3-cyano-4a,9a-dihydrocarbazol-9-yl)-9-(4-cyanophenyl)carbazole-3-carbonitrile
CID 146518088

Frequently Asked Questions

What is the IUPAC name of 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile?
The IUPAC name of 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile (CID 135128590) is 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile.
What is the SMILES notation for 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile?
The canonical SMILES for 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile is Cc1ccc2c3ccc(P(c4ccccc4)c4ccc5c(c4)N(c4ccccc4)C4C=C(C#N)C=CC54)cc3n(-c3ccccc3)c2c1.
What is the InChIKey of 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile?
The InChIKey is GMDPEWXZKCKTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N3P/c1-30-17-21-37-39-23-19-35(27-43(39)46(41(37)25-30)32-11-5-2-6-12-32)48(34-15-9-4-10-16-34)36-20-24-40-38-22-18-31(29-45)26-42(38)47(44(40)28-36)33-13-7-3-8-14-33/h2-28,38,42H,1H3.
What are the key properties of 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile?
7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile has a molecular weight of 633.74 g/mol, XLogP of 9.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-methyl-9-phenylcarbazol-2-yl)-phenylphosphanyl]-9-phenyl-4a,9a-dihydrocarbazole-2-carbonitrile is sourced from PubChem (CID 135128590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).