3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile

C27H18NOP — CID 164678733

IUPAC3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile
SMILESN#Cc1cccc(C2=P(c3ccccc3)(c3ccccc3)c3ccccc3C2=O)c1
InChIInChI=1S/C27H18NOP/c28-19-20-10-9-11-21(18-20)27-26(29)24-16-7-8-17-25(24)30(27,22-12-3-1-4-13-22)23-14-5-2-6-15-23/h1-18H
InChIKeyUBFGXBLPLVDBNX-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.27
Rot. Bonds3

About 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile

3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile (PubChem CID 164678733) has the molecular formula C27H18NOP and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile
PubChem CID164678733
Molecular FormulaC27H18NOP
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile
SMILESN#Cc1cccc(C2=P(c3ccccc3)(c3ccccc3)c3ccccc3C2=O)c1
InChIInChI=1S/C27H18NOP/c28-19-20-10-9-11-21(18-20)27-26(29)24-16-7-8-17-25(24)30(27,22-12-3-1-4-13-22)23-14-5-2-6-15-23/h1-18H
InChIKeyUBFGXBLPLVDBNX-UHFFFAOYSA-N
XLogP4.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.27
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

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3-(10-phenylanthracen-9-yl)benzonitrile
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CID 13182761
[4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid
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3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
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3-[2-(hydroxymethyl)phenyl]benzonitrile
CID 1392149
2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile
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9-oxofluorene-3-carbonitrile
CID 1237535
1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
CID 70346082

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile?
The IUPAC name of 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile (CID 164678733) is 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile.
What is the SMILES notation for 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile?
The canonical SMILES for 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile is N#Cc1cccc(C2=P(c3ccccc3)(c3ccccc3)c3ccccc3C2=O)c1.
What is the InChIKey of 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile?
The InChIKey is UBFGXBLPLVDBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18NOP/c28-19-20-10-9-11-21(18-20)27-26(29)24-16-7-8-17-25(24)30(27,22-12-3-1-4-13-22)23-14-5-2-6-15-23/h1-18H.
What are the key properties of 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile?
3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile has a molecular weight of 403.42 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,1-diphenylphosphindol-2-yl)benzonitrile is sourced from PubChem (CID 164678733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).