4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile

C36H24NOP — CID 176638825

IUPAC4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile
SMILESCP1(=O)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc21
InChIInChI=1S/C36H24NOP/c1-39(38)35-9-5-4-8-33(35)34-19-18-28(22-36(34)39)30-21-20-29(31-6-2-3-7-32(30)31)27-16-14-26(15-17-27)25-12-10-24(23-37)11-13-25/h2-22H,1H3
InChIKeySDHFWELRANYCOT-UHFFFAOYSA-N
MW517.57 g/mol
LogP8.64
Rot. Bonds3

About 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile

4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 176638825) has the molecular formula C36H24NOP and a molecular weight of 517.57 g/mol. Its IUPAC name is 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile
PubChem CID176638825
Molecular FormulaC36H24NOP
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Name4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile
SMILESCP1(=O)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc21
InChIInChI=1S/C36H24NOP/c1-39(38)35-9-5-4-8-33(35)34-19-18-28(22-36(34)39)30-21-20-29(31-6-2-3-7-32(30)31)27-16-14-26(15-17-27)25-12-10-24(23-37)11-13-25/h2-22H,1H3
InChIKeySDHFWELRANYCOT-UHFFFAOYSA-N
XLogP8.64
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile
CID 176638532
4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-4-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 176638555
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
3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile
CID 176638539
5-methyl-3-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide
CID 176638608
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylbenzo[b]phosphindole 5-oxide
CID 176638517
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 139516648
5-methyl-1-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]benzo[b]phosphindole 5-oxide
CID 176638732
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
CID 142751458

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile (CID 176638825) is 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile is CP1(=O)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc21.
What is the InChIKey of 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is SDHFWELRANYCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24NOP/c1-39(38)35-9-5-4-8-33(35)34-19-18-28(22-36(34)39)30-21-20-29(31-6-2-3-7-32(30)31)27-16-14-26(15-17-27)25-12-10-24(23-37)11-13-25/h2-22H,1H3.
What are the key properties of 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile?
4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 517.57 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 176638825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).