3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine

C66H40N2O — CID 155791213

About 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine

3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine (PubChem CID 155791213) has the molecular formula C66H40N2O and a molecular weight of 877.06 g/mol. Its IUPAC name is 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine.

Molecular Properties

• Compound Name: 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine
• PubChem CID: 155791213
• Molecular Formula: C66H40N2O
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.31
• IUPAC Name: 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine
• SMILES: c1ccc2cc3c(cc2c1)Oc1cc(-c2ccc4c(c2)c2ccc5ccccc5c2n4-c2cccc4ccccc24)ccc1N3c1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1
• InChI: InChI=1S/C66H40N2O/c1-2-15-45-39-65-63(38-44(45)14-1)67(49-30-24-41(25-31-49)46-27-32-56-54-21-8-7-19-52(54)53-20-9-10-22-55(53)58(56)36-46)62-35-29-48(40-64(62)69-65)47-28-34-61-59(37-47)57-33-26-43-13-4-6-18-51(43)66(57)68(61)60-23-11-16-42-12-3-5-17-50(42)60/h1-40H
• InChIKey: ZLWKAQQJBXEWJM-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine?

The IUPAC name of 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine (CID 155791213) is 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine.

What is the SMILES notation for 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine?

The canonical SMILES for 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine is c1ccc2cc3c(cc2c1)Oc1cc(-c2ccc4c(c2)c2ccc5ccccc5c2n4-c2cccc4ccccc24)ccc1N3c1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.

What is the InChIKey of 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine?

The InChIKey is ZLWKAQQJBXEWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2O/c1-2-15-45-39-65-63(38-44(45)14-1)67(49-30-24-41(25-31-49)46-27-32-56-54-21-8-7-19-52(54)53-20-9-10-22-55(53)58(56)36-46)62-35-29-48(40-64(62)69-65)47-28-34-61-59(37-47)57-33-26-43-13-4-6-18-51(43)66(57)68(61)60-23-11-16-42-12-3-5-17-50(42)60/h1-40H.

What are the key properties of 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine?

3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine has a molecular weight of 877.06 g/mol, XLogP of 18.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine is sourced from PubChem (CID 155791213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).