1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile

C42H30NP — CID 164787103

IUPAC1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile
SMILESN#CC1=C(c2ccccc2)C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C42H30NP/c43-31-38-39(32-19-7-1-8-20-32)41(34-23-11-3-12-24-34)44(36-27-15-5-16-28-36,37-29-17-6-18-30-37)42(35-25-13-4-14-26-35)40(38)33-21-9-2-10-22-33/h1-30H
InChIKeyZTMLWVNJRBQESR-UHFFFAOYSA-N
MW579.68 g/mol
LogP9.44
Rot. Bonds6

About 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile

1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile (PubChem CID 164787103) has the molecular formula C42H30NP and a molecular weight of 579.68 g/mol. Its IUPAC name is 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile
PubChem CID164787103
Molecular FormulaC42H30NP
Molecular Weight579.68 g/mol
Exact Mass579.21
IUPAC Name1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile
SMILESN#CC1=C(c2ccccc2)C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C42H30NP/c43-31-38-39(32-19-7-1-8-20-32)41(34-23-11-3-12-24-34)44(36-27-15-5-16-28-36,37-29-17-6-18-30-37)42(35-25-13-4-14-26-35)40(38)33-21-9-2-10-22-33/h1-30H
InChIKeyZTMLWVNJRBQESR-UHFFFAOYSA-N
XLogP9.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175366291
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
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5-methylidene-2,6-dioxo-1,4-diphenylpyridine-3-carbonitrile
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3,5,6-triphenylpyrazine-2-carbonitrile
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2,3-diphenylbenzene-1,4-dicarbonitrile
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3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
4-phenyl-2H-pyridine-1,2,3,5,6-pentacarbonitrile
CID 173302633
triphenyl-(1,1,3,3-tetraphenyl-4-triphenylphosphaniumyl-1λ5,3λ5-diphosphacyclobuta-1,3-dien-2-yl)phosphanium
CID 23280121
CID 24862664
CID 24862664
(14N)benzonitrile
CID 102268532

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile?
The IUPAC name of 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile (CID 164787103) is 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile.
What is the SMILES notation for 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile?
The canonical SMILES for 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile is N#CC1=C(c2ccccc2)C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile?
The InChIKey is ZTMLWVNJRBQESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30NP/c43-31-38-39(32-19-7-1-8-20-32)41(34-23-11-3-12-24-34)44(36-27-15-5-16-28-36,37-29-17-6-18-30-37)42(35-25-13-4-14-26-35)40(38)33-21-9-2-10-22-33/h1-30H.
What are the key properties of 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile?
1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile has a molecular weight of 579.68 g/mol, XLogP of 9.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,5,6-hexakis-phenyl-1λ5-phosphacyclohexa-1,3,5-triene-4-carbonitrile is sourced from PubChem (CID 164787103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).