3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole

C56H33N5 — CID 123508714

About 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole

3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole (PubChem CID 123508714) has the molecular formula C56H33N5 and a molecular weight of 775.92 g/mol. Its IUPAC name is 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole.

Molecular Properties

• Compound Name: 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole
• PubChem CID: 123508714
• Molecular Formula: C56H33N5
• Molecular Weight: 775.92 g/mol
• Exact Mass: 775.27
• IUPAC Name: 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C56H33N5/c1-57-40-29-31-50-48(34-40)47-33-39(28-30-49(47)61(50)56-59-54(35-16-4-2-5-17-35)58-55(60-56)36-18-6-3-7-19-36)51-43-24-12-14-26-45(43)53(46-27-15-13-25-44(46)51)52-41-22-10-8-20-37(41)32-38-21-9-11-23-42(38)52/h2-34H
• InChIKey: GUZWBDKBXUBBEF-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.92
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole?

The IUPAC name of 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole (CID 123508714) is 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole.

What is the SMILES notation for 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole?

The canonical SMILES for 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole?

The InChIKey is GUZWBDKBXUBBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5/c1-57-40-29-31-50-48(34-40)47-33-39(28-30-49(47)61(50)56-59-54(35-16-4-2-5-17-35)58-55(60-56)36-18-6-3-7-19-36)51-43-24-12-14-26-45(43)53(46-27-15-13-25-44(46)51)52-41-22-10-8-20-37(41)32-38-21-9-11-23-42(38)52/h2-34H.

What are the key properties of 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole?

3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole has a molecular weight of 775.92 g/mol, XLogP of 14.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole is sourced from PubChem (CID 123508714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).