3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile

C59H35N7 — CID 169045265

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

3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 169045265) has the molecular formula C59H35N7 and a molecular weight of 841.98 g/mol. Its IUPAC name is 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• PubChem CID: 169045265
• Molecular Formula: C59H35N7
• Molecular Weight: 841.98 g/mol
• Exact Mass: 841.30
• IUPAC Name: 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C59H35N7/c1-61-45-32-38(37-60)31-44(33-45)42-27-29-54-50(34-42)48-22-12-14-24-53(48)66(54)55-30-26-41(43-25-28-49-47-21-11-13-23-52(47)65(56(49)36-43)46-19-9-4-10-20-46)35-51(55)59-63-57(39-15-5-2-6-16-39)62-58(64-59)40-17-7-3-8-18-40/h2-36H
• InChIKey: SKULYHAFTJFWOW-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 76.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (CID 169045265) is 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

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

The canonical SMILES for 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is SKULYHAFTJFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N7/c1-61-45-32-38(37-60)31-44(33-45)42-27-29-54-50(34-42)48-22-12-14-24-53(48)66(54)55-30-26-41(43-25-28-49-47-21-11-13-23-52(47)65(56(49)36-43)46-19-9-4-10-20-46)35-51(55)59-63-57(39-15-5-2-6-16-39)62-58(64-59)40-17-7-3-8-18-40/h2-36H.

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

3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 841.98 g/mol, XLogP of 14.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 169045265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).