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

C82H50N12 — CID 154603281

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

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole (PubChem CID 154603281) has the molecular formula C82H50N12 and a molecular weight of 1203.39 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole
• PubChem CID: 154603281
• Molecular Formula: C82H50N12
• Molecular Weight: 1203.39 g/mol
• Exact Mass: 1202.43
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C82H50N12/c1-83-68-44-43-61(93-69-38-22-20-36-62(69)65-48-58(40-45-71(65)93)80-87-74(52-24-8-2-9-25-52)84-75(88-80)53-26-10-3-11-27-53)51-64(68)67-50-60(82-91-78(56-32-16-6-17-33-56)86-79(92-82)57-34-18-7-19-35-57)42-47-73(67)94-70-39-23-21-37-63(70)66-49-59(41-46-72(66)94)81-89-76(54-28-12-4-13-29-54)85-77(90-81)55-30-14-5-15-31-55/h2-51H
• InChIKey: VQODBUAPTXUKAC-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 130.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.39
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole (CID 154603281) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole.

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

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

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

The InChIKey is VQODBUAPTXUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50N12/c1-83-68-44-43-61(93-69-38-22-20-36-62(69)65-48-58(40-45-71(65)93)80-87-74(52-24-8-2-9-25-52)84-75(88-80)53-26-10-3-11-27-53)51-64(68)67-50-60(82-91-78(56-32-16-6-17-33-56)86-79(92-82)57-34-18-7-19-35-57)42-47-73(67)94-70-39-23-21-37-63(70)66-49-59(41-46-72(66)94)81-89-76(54-28-12-4-13-29-54)85-77(90-81)55-30-14-5-15-31-55/h2-51H.

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

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole has a molecular weight of 1203.39 g/mol, XLogP of 19.66, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole is sourced from PubChem (CID 154603281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).