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

C76H48N6 — CID 154603106

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

9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole (PubChem CID 154603106) has the molecular formula C76H48N6 and a molecular weight of 1045.26 g/mol. Its IUPAC name is 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole
• PubChem CID: 154603106
• Molecular Formula: C76H48N6
• Molecular Weight: 1045.26 g/mol
• Exact Mass: 1044.39
• IUPAC Name: 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C76H48N6/c1-77-68-38-37-61(81-69-39-32-56(50-20-8-2-9-21-50)44-64(69)65-45-57(33-40-70(65)81)51-22-10-3-11-23-51)49-62(68)63-48-60(76-79-74(54-28-16-6-17-29-54)78-75(80-76)55-30-18-7-19-31-55)36-43-71(63)82-72-41-34-58(52-24-12-4-13-25-52)46-66(72)67-47-59(35-42-73(67)82)53-26-14-5-15-27-53/h2-49H
• InChIKey: FKDPOSUWDHWAGM-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.26
LogP ≤ 5	19.95
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 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole (CID 154603106) is 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole.

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

The canonical SMILES for 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole is [C-]#[N+]c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

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

The InChIKey is FKDPOSUWDHWAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N6/c1-77-68-38-37-61(81-69-39-32-56(50-20-8-2-9-21-50)44-64(69)65-45-57(33-40-70(65)81)51-22-10-3-11-23-51)49-62(68)63-48-60(76-79-74(54-28-16-6-17-29-54)78-75(80-76)55-30-18-7-19-31-55)36-43-71(63)82-72-41-34-58(52-24-12-4-13-25-52)46-66(72)67-47-59(35-42-73(67)82)53-26-14-5-15-27-53/h2-49H.

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

9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole has a molecular weight of 1045.26 g/mol, XLogP of 19.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 154603106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).