3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole

C73H45N5 — CID 88559224

About 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole

3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole (PubChem CID 88559224) has the molecular formula C73H45N5 and a molecular weight of 992.20 g/mol. Its IUPAC name is 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole
• PubChem CID: 88559224
• Molecular Formula: C73H45N5
• Molecular Weight: 992.20 g/mol
• Exact Mass: 991.37
• IUPAC Name: 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6cc7ccccc7c7ccccc67)nc(-c6cc7ccccc7c7ccccc67)n5)ccc43)c2)cc1
• InChI: InChI=1S/C73H45N5/c1-3-19-46(20-4-1)52-39-53(47-21-5-2-6-22-47)41-54(40-52)77-67-33-17-15-31-61(67)63-42-48(35-37-69(63)77)49-36-38-70-64(43-49)62-32-16-18-34-68(62)78(70)73-75-71(65-44-50-23-7-9-25-55(50)57-27-11-13-29-59(57)65)74-72(76-73)66-45-51-24-8-10-26-56(51)58-28-12-14-30-60(58)66/h1-45H
• InChIKey: BTFWSYNWYKQTJR-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.20
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole (CID 88559224) is 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole.

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

The canonical SMILES for 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6cc7ccccc7c7ccccc67)nc(-c6cc7ccccc7c7ccccc67)n5)ccc43)c2)cc1.

What is the InChIKey of 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole?

The InChIKey is BTFWSYNWYKQTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H45N5/c1-3-19-46(20-4-1)52-39-53(47-21-5-2-6-22-47)41-54(40-52)77-67-33-17-15-31-61(67)63-42-48(35-37-69(63)77)49-36-38-70-64(43-49)62-32-16-18-34-68(62)78(70)73-75-71(65-44-50-23-7-9-25-55(50)57-27-11-13-29-59(57)65)74-72(76-73)66-45-51-24-8-10-26-56(51)58-28-12-14-30-60(58)66/h1-45H.

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

3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole has a molecular weight of 992.20 g/mol, XLogP of 19.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole is sourced from PubChem (CID 88559224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).