9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole

C51H32N4 — CID 145009211

About 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole

9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole (PubChem CID 145009211) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole
• PubChem CID: 145009211
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole
• SMILES: c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccccc3c3cc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4cc23)cc1
• InChI: InChI=1S/C51H32N4/c1-4-15-33(16-5-1)36-27-28-47-44(29-36)40-24-12-13-26-46(40)55(47)48-31-38-21-10-11-23-39(38)43-30-37-22-14-25-41(42(37)32-45(43)48)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35/h1-32H
• InChIKey: FKBGDSAKJWXTFT-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole?

The IUPAC name of 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole (CID 145009211) is 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole.

What is the SMILES notation for 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole?

The canonical SMILES for 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccccc3c3cc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4cc23)cc1.

What is the InChIKey of 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole?

The InChIKey is FKBGDSAKJWXTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-4-15-33(16-5-1)36-27-28-47-44(29-36)40-24-12-13-26-46(40)55(47)48-31-38-21-10-11-23-39(38)43-30-37-22-14-25-41(42(37)32-45(43)48)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35/h1-32H.

What are the key properties of 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole?

9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole is sourced from PubChem (CID 145009211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).