3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile

C34H22NOP — CID 176638539

IUPAC3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile
SMILESCP1(=O)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cccc(C#N)c4)c4ccccc34)ccc21
InChIInChI=1S/C34H22NOP/c1-37(36)31-16-7-6-11-25(31)30-20-24(17-18-32(30)37)34-28-14-4-2-12-26(28)33(27-13-3-5-15-29(27)34)23-10-8-9-22(19-23)21-35/h2-20H,1H3
InChIKeyQMTGEZZOTJFUHK-UHFFFAOYSA-N
MW491.53 g/mol
LogP8.12
Rot. Bonds2

About 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile

3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile (PubChem CID 176638539) has the molecular formula C34H22NOP and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile
PubChem CID176638539
Molecular FormulaC34H22NOP
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile
SMILESCP1(=O)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cccc(C#N)c4)c4ccccc34)ccc21
InChIInChI=1S/C34H22NOP/c1-37(36)31-16-7-6-11-25(31)30-20-24(17-18-32(30)37)34-28-14-4-2-12-26(28)33(27-13-3-5-15-29(27)34)23-10-8-9-22(19-23)21-35/h2-20H,1H3
InChIKeyQMTGEZZOTJFUHK-UHFFFAOYSA-N
XLogP8.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile
CID 176638532
5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide
CID 176638739
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 176638825
4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-4-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 176638555
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938
3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile
CID 11694572
3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile
CID 88569831
3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile
CID 167178488
5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide
CID 176638727
5-methyl-2-[4-(4-pyridin-3-ylphenyl)naphthalen-2-yl]benzo[b]phosphindole 5-oxide
CID 176638570

Frequently Asked Questions

What is the IUPAC name of 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile?
The IUPAC name of 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile (CID 176638539) is 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile.
What is the SMILES notation for 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile?
The canonical SMILES for 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile is CP1(=O)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cccc(C#N)c4)c4ccccc34)ccc21.
What is the InChIKey of 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile?
The InChIKey is QMTGEZZOTJFUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22NOP/c1-37(36)31-16-7-6-11-25(31)30-20-24(17-18-32(30)37)34-28-14-4-2-12-26(28)33(27-13-3-5-15-29(27)34)23-10-8-9-22(19-23)21-35/h2-20H,1H3.
What are the key properties of 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile?
3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile has a molecular weight of 491.53 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 176638539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).