9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole

C66H40N2 — CID 59220270

About 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole

9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole (PubChem CID 59220270) has the molecular formula C66H40N2 and a molecular weight of 861.06 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole
• PubChem CID: 59220270
• Molecular Formula: C66H40N2
• Molecular Weight: 861.06 g/mol
• Exact Mass: 860.32
• IUPAC Name: 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole
• SMILES: c1ccc2c(c1)cc(-c1c3ccc(-n4c5ccccc5c5ccccc54)cc3c(-c3cc4ccccc4c4ccccc34)c3ccc(-n4c5ccccc5c5ccccc54)cc13)c1ccccc12
• InChI: InChI=1S/C66H40N2/c1-3-19-45-41(17-1)37-57(49-23-7-5-21-47(45)49)65-55-35-33-44(68-63-31-15-11-27-53(63)54-28-12-16-32-64(54)68)40-60(55)66(58-38-42-18-2-4-20-46(42)48-22-6-8-24-50(48)58)56-36-34-43(39-59(56)65)67-61-29-13-9-25-51(61)52-26-10-14-30-62(52)67/h1-40H
• InChIKey: HGICAWVHFYBLAR-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.06
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole?

The IUPAC name of 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole (CID 59220270) is 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole.

What is the SMILES notation for 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole?

The canonical SMILES for 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole is c1ccc2c(c1)cc(-c1c3ccc(-n4c5ccccc5c5ccccc54)cc3c(-c3cc4ccccc4c4ccccc34)c3ccc(-n4c5ccccc5c5ccccc54)cc13)c1ccccc12.

What is the InChIKey of 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole?

The InChIKey is HGICAWVHFYBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2/c1-3-19-45-41(17-1)37-57(49-23-7-5-21-47(45)49)65-55-35-33-44(68-63-31-15-11-27-53(63)54-28-12-16-32-64(54)68)40-60(55)66(58-38-42-18-2-4-20-46(42)48-22-6-8-24-50(48)58)56-36-34-43(39-59(56)65)67-61-29-13-9-25-51(61)52-26-10-14-30-62(52)67/h1-40H.

What are the key properties of 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole?

9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole has a molecular weight of 861.06 g/mol, XLogP of 18.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole is sourced from PubChem (CID 59220270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).