2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile

C56H29F6N7 — CID 155656599

About 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile

2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile (PubChem CID 155656599) has the molecular formula C56H29F6N7 and a molecular weight of 913.88 g/mol. Its IUPAC name is 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
• PubChem CID: 155656599
• Molecular Formula: C56H29F6N7
• Molecular Weight: 913.88 g/mol
• Exact Mass: 913.24
• IUPAC Name: 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c([N+]#[C-])c1
• InChI: InChI=1S/C56H29F6N7/c1-64-38-27-37(32-63)50(47(31-38)65-2)35-25-26-49-42(28-35)41-21-11-14-24-48(41)69(49)51-43(39-19-9-12-22-45(39)55(57,58)59)29-36(30-44(51)40-20-10-13-23-46(40)56(60,61)62)54-67-52(33-15-5-3-6-16-33)66-53(68-54)34-17-7-4-8-18-34/h3-31H
• InChIKey: RDRJBRPGCLCKRA-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 76.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.88
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile (CID 155656599) is 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile.

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

The canonical SMILES for 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c([N+]#[C-])c1.

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

The InChIKey is RDRJBRPGCLCKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H29F6N7/c1-64-38-27-37(32-63)50(47(31-38)65-2)35-25-26-49-42(28-35)41-21-11-14-24-48(41)69(49)51-43(39-19-9-12-22-45(39)55(57,58)59)29-36(30-44(51)40-20-10-13-23-46(40)56(60,61)62)54-67-52(33-15-5-3-6-16-33)66-53(68-54)34-17-7-4-8-18-34/h3-31H.

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

2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile has a molecular weight of 913.88 g/mol, XLogP of 15.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile is sourced from PubChem (CID 155656599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).