6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile

C37H24N3P — CID 165156153

IUPAC6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
SMILES[C-]#[N+]C1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H24N3P/c1-39-37-25-28(23-32(26-38)41(37,30-15-7-3-8-16-30)31-17-9-4-10-18-31)27-21-22-36-34(24-27)33-19-11-12-20-35(33)40(36)29-13-5-2-6-14-29/h2-25H
InChIKeyANUHEWUSNPCRPV-UHFFFAOYSA-N
MW541.59 g/mol
LogP8.31
Rot. Bonds4

About 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-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 (PubChem CID 165156153) has the molecular formula C37H24N3P and a molecular weight of 541.59 g/mol. Its IUPAC name is 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile.

Molecular Properties

Compound Name6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
PubChem CID165156153
Molecular FormulaC37H24N3P
Molecular Weight541.59 g/mol
Exact Mass541.17
IUPAC Name6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
SMILES[C-]#[N+]C1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H24N3P/c1-39-37-25-28(23-32(26-38)41(37,30-15-7-3-8-16-30)31-17-9-4-10-18-31)27-21-22-36-34(24-27)33-19-11-12-20-35(33)40(36)29-13-5-2-6-14-29/h2-25H
InChIKeyANUHEWUSNPCRPV-UHFFFAOYSA-N
XLogP8.31
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 58.31
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
2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 164744316
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161364432
2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?
The IUPAC name of 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile (CID 165156153) is 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile.
What is the SMILES notation for 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?
The canonical SMILES for 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile is [C-]#[N+]C1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?
The InChIKey is ANUHEWUSNPCRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N3P/c1-39-37-25-28(23-32(26-38)41(37,30-15-7-3-8-16-30)31-17-9-4-10-18-31)27-21-22-36-34(24-27)33-19-11-12-20-35(33)40(36)29-13-5-2-6-14-29/h2-25H.
What are the key properties of 6-isocyano-1,1-diphenyl-4-(9-phenylcarbazol-3-yl)-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 has a molecular weight of 541.59 g/mol, XLogP of 8.31, 4 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-(9-phenylcarbazol-3-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile is sourced from PubChem (CID 165156153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).