6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile

C37H26N3P — CID 165156159

IUPAC6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
SMILES[C-]#[N+]C1=CC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H26N3P/c1-39-37-27-30(26-36(28-38)41(37,34-18-10-4-11-19-34)35-20-12-5-13-21-35)29-22-24-33(25-23-29)40(31-14-6-2-7-15-31)32-16-8-3-9-17-32/h2-27H
InChIKeyFATZSQXCELQIPA-UHFFFAOYSA-N
MW543.61 g/mol
LogP8.68
Rot. Bonds6

About 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile

6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile (PubChem CID 165156159) has the molecular formula C37H26N3P and a molecular weight of 543.61 g/mol. Its IUPAC name is 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile.

Molecular Properties

Compound Name6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
PubChem CID165156159
Molecular FormulaC37H26N3P
Molecular Weight543.61 g/mol
Exact Mass543.19
IUPAC Name6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
SMILES[C-]#[N+]C1=CC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H26N3P/c1-39-37-27-30(26-36(28-38)41(37,34-18-10-4-11-19-34)35-20-12-5-13-21-35)29-22-24-33(25-23-29)40(31-14-6-2-7-15-31)32-16-8-3-9-17-32/h2-27H
InChIKeyFATZSQXCELQIPA-UHFFFAOYSA-N
XLogP8.68
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carbazol-9-ylphenyl)-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
CID 167554849
4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
CID 165156151
6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
CID 165156153
2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590
2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile
CID 140917277
1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 162077719
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 158321968
N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]aniline
CID 19708505
3,6-bis[4-(N-phenylanilino)phenyl]pyrazine-2,5-dicarbonitrile
CID 140915776
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-[4-[4-(N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 59510908

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?
The IUPAC name of 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile (CID 165156159) is 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile.
What is the SMILES notation for 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?
The canonical SMILES for 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile is [C-]#[N+]C1=CC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?
The InChIKey is FATZSQXCELQIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N3P/c1-39-37-27-30(26-36(28-38)41(37,34-18-10-4-11-19-34)35-20-12-5-13-21-35)29-22-24-33(25-23-29)40(31-14-6-2-7-15-31)32-16-8-3-9-17-32/h2-27H.
What are the key properties of 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?
6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile has a molecular weight of 543.61 g/mol, XLogP of 8.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile is sourced from PubChem (CID 165156159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).