9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

C55H29N9 — CID 154603054

About 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 154603054) has the molecular formula C55H29N9 and a molecular weight of 815.90 g/mol. Its IUPAC name is 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
• PubChem CID: 154603054
• Molecular Formula: C55H29N9
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.25
• IUPAC Name: 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cc(C#N)ccc2-n2c3ccc(C#N)cc3c3cc([N+]#[C-])ccc32)c1
• InChI: InChI=1S/C55H29N9/c1-58-38-19-25-49-46(29-38)41-15-9-10-16-48(41)63(49)40-21-22-42(55-61-53(36-11-5-3-6-12-36)60-54(62-55)37-13-7-4-8-14-37)43(31-40)44-27-34(32-56)17-23-50(44)64-51-24-18-35(33-57)28-45(51)47-30-39(59-2)20-26-52(47)64/h3-31H
• InChIKey: KUCFPRMAYNDESV-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 104.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

The IUPAC name of 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (CID 154603054) is 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

The canonical SMILES for 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cc(C#N)ccc2-n2c3ccc(C#N)cc3c3cc([N+]#[C-])ccc32)c1.

What is the InChIKey of 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

The InChIKey is KUCFPRMAYNDESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29N9/c1-58-38-19-25-49-46(29-38)41-15-9-10-16-48(41)63(49)40-21-22-42(55-61-53(36-11-5-3-6-12-36)60-54(62-55)37-13-7-4-8-14-37)43(31-40)44-27-34(32-56)17-23-50(44)64-51-24-18-35(33-57)28-45(51)47-30-39(59-2)20-26-52(47)64/h3-31H.

What are the key properties of 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 815.90 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 154603054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).