4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile

C34H22NOP — CID 176638532

IUPAC4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile
SMILESCP1(=O)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(C#N)cc4)c4ccccc34)cc21
InChIInChI=1S/C34H22NOP/c1-37(36)31-13-7-6-8-25(31)26-19-18-24(20-32(26)37)34-29-11-4-2-9-27(29)33(28-10-3-5-12-30(28)34)23-16-14-22(21-35)15-17-23/h2-20H,1H3
InChIKeyNHLZEQGCNXNWNH-UHFFFAOYSA-N
MW491.53 g/mol
LogP8.12
Rot. Bonds2

About 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile

4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile (PubChem CID 176638532) has the molecular formula C34H22NOP and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile
PubChem CID176638532
Molecular FormulaC34H22NOP
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile
SMILESCP1(=O)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(C#N)cc4)c4ccccc34)cc21
InChIInChI=1S/C34H22NOP/c1-37(36)31-13-7-6-8-25(31)26-19-18-24(20-32(26)37)34-29-11-4-2-9-27(29)33(28-10-3-5-12-30(28)34)23-16-14-22(21-35)15-17-23/h2-20H,1H3
InChIKeyNHLZEQGCNXNWNH-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'}

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Related Compounds

4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 176638825
3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile
CID 176638539
4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-4-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 176638555
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
5-methyl-3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[b]phosphindole 5-oxide
CID 176638734
5-methyl-2-[10-(6-phenyl-3-pyridinyl)anthracen-9-yl]benzo[b]phosphindole 5-oxide
CID 176638542
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
CID 169275226
9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile
CID 121310650
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925

Frequently Asked Questions

What is the IUPAC name of 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile?
The IUPAC name of 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile (CID 176638532) is 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile.
What is the SMILES notation for 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile?
The canonical SMILES for 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile is CP1(=O)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(C#N)cc4)c4ccccc34)cc21.
What is the InChIKey of 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile?
The InChIKey is NHLZEQGCNXNWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22NOP/c1-37(36)31-13-7-6-8-25(31)26-19-18-24(20-32(26)37)34-29-11-4-2-9-27(29)33(28-10-3-5-12-30(28)34)23-16-14-22(21-35)15-17-23/h2-20H,1H3.
What are the key properties of 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile?
4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-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 4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 176638532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).