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

C78H56N18 — CID 153432225

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

9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 153432225) has the molecular formula C78H56N18 and a molecular weight of 1245.43 g/mol. Its IUPAC name is 9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
• PubChem CID: 153432225
• Molecular Formula: C78H56N18
• Molecular Weight: 1245.43 g/mol
• Exact Mass: 1244.49
• IUPAC Name: 9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2)c1
• InChI: InChI=1S/C78H56N18/c1-42-80-43(2)85-74(84-42)54-24-31-67-62(37-54)63-38-55(75-86-44(3)81-45(4)87-75)25-32-68(63)95(67)66-30-28-58(78-93-72(50-17-12-10-13-18-50)92-73(94-78)51-19-14-11-15-20-51)36-61(66)60-29-23-53(52-21-16-22-59(35-52)79-9)41-71(60)96-69-33-26-56(76-88-46(5)82-47(6)89-76)39-64(69)65-40-57(27-34-70(65)96)77-90-48(7)83-49(8)91-77/h10-41H,1-8H3
• InChIKey: CRTUKOYIJLRUHF-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 207.57 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.43
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole (CID 153432225) is 9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole.

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

The canonical SMILES for 9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole is [C-]#[N+]c1cccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2)c1.

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

The InChIKey is CRTUKOYIJLRUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56N18/c1-42-80-43(2)85-74(84-42)54-24-31-67-62(37-54)63-38-55(75-86-44(3)81-45(4)87-75)25-32-68(63)95(67)66-30-28-58(78-93-72(50-17-12-10-13-18-50)92-73(94-78)51-19-14-11-15-20-51)36-61(66)60-29-23-53(52-21-16-22-59(35-52)79-9)41-71(60)96-69-33-26-56(76-88-46(5)82-47(6)89-76)39-64(69)65-40-57(27-34-70(65)96)77-90-48(7)83-49(8)91-77/h10-41H,1-8H3.

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

9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 1245.43 g/mol, XLogP of 16.83, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-isocyanophenyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 153432225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).