3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile

C85H48N10 — CID 158031667

About 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile

3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 158031667) has the molecular formula C85H48N10 and a molecular weight of 1209.39 g/mol. Its IUPAC name is 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
• PubChem CID: 158031667
• Molecular Formula: C85H48N10
• Molecular Weight: 1209.39 g/mol
• Exact Mass: 1208.41
• IUPAC Name: 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1
• InChI: InChI=1S/C85H48N10/c1-88-64-43-53(51-86)41-61(45-64)59-33-39-80-74(47-59)75-48-60(62-42-54(52-87)44-65(46-62)89-2)34-40-81(75)95(80)82-72(55-29-35-66(36-30-55)93-76-25-13-9-21-68(76)69-22-10-14-26-77(69)93)49-63(85-91-83(57-17-5-3-6-18-57)90-84(92-85)58-19-7-4-8-20-58)50-73(82)56-31-37-67(38-32-56)94-78-27-15-11-23-70(78)71-24-12-16-28-79(71)94/h3-50H
• InChIKey: MMWZLTXPJBDSBO-UHFFFAOYSA-N
• XLogP: 21.68
• TPSA: 109.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.39
LogP ≤ 5	21.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile (CID 158031667) is 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile.

What is the SMILES notation for 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?

The canonical SMILES for 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.

What is the InChIKey of 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?

The InChIKey is MMWZLTXPJBDSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H48N10/c1-88-64-43-53(51-86)41-61(45-64)59-33-39-80-74(47-59)75-48-60(62-42-54(52-87)44-65(46-62)89-2)34-40-81(75)95(80)82-72(55-29-35-66(36-30-55)93-76-25-13-9-21-68(76)69-22-10-14-26-77(69)93)49-63(85-91-83(57-17-5-3-6-18-57)90-84(92-85)58-19-7-4-8-20-58)50-73(82)56-31-37-67(38-32-56)94-78-27-15-11-23-70(78)71-24-12-16-28-79(71)94/h3-50H.

What are the key properties of 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?

3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 1209.39 g/mol, XLogP of 21.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 158031667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).