2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile

C56H35N5 — CID 162774119

About 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile

2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile (PubChem CID 162774119) has the molecular formula C56H35N5 and a molecular weight of 787.99 g/mol. Its IUPAC name is 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile
• PubChem CID: 162774119
• Molecular Formula: C56H35N5
• Molecular Weight: 787.99 g/mol
• Exact Mass: 787.35
• IUPAC Name: 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])ccc2n3-c2c(C#N)c(N(c3ccccc3)c3ccccc3)cc(-n3c4ccccc4c4ccccc43)c2C#N)c([2H])c1[2H]
• InChI: InChI=1S/C56H35N5/c57-36-48-54(59(42-21-9-3-10-22-42)43-23-11-4-12-24-43)35-55(60-50-27-15-13-25-44(50)45-26-14-16-28-51(45)60)49(37-58)56(48)61-52-31-29-40(38-17-5-1-6-18-38)33-46(52)47-34-41(30-32-53(47)61)39-19-7-2-8-20-39/h1-35H/i1D,2D,5D,6D,7D,8D,17D,18D,19D,20D
• InChIKey: WYCJBVHIFZHUKD-TZAYFOPYSA-N
• XLogP: 14.43
• TPSA: 60.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.99
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile (CID 162774119) is 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])ccc2n3-c2c(C#N)c(N(c3ccccc3)c3ccccc3)cc(-n3c4ccccc4c4ccccc43)c2C#N)c([2H])c1[2H].

What is the InChIKey of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile?

The InChIKey is WYCJBVHIFZHUKD-TZAYFOPYSA-N. The full InChI is InChI=1S/C56H35N5/c57-36-48-54(59(42-21-9-3-10-22-42)43-23-11-4-12-24-43)35-55(60-50-27-15-13-25-44(50)45-26-14-16-28-51(45)60)49(37-58)56(48)61-52-31-29-40(38-17-5-1-6-18-38)33-46(52)47-34-41(30-32-53(47)61)39-19-7-2-8-20-39/h1-35H/i1D,2D,5D,6D,7D,8D,17D,18D,19D,20D.

What are the key properties of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile?

2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile has a molecular weight of 787.99 g/mol, XLogP of 14.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 162774119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).