9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole

C58H42N2 — CID 59220991

About 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole

9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole (PubChem CID 59220991) has the molecular formula C58H42N2 and a molecular weight of 766.99 g/mol. Its IUPAC name is 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole
• PubChem CID: 59220991
• Molecular Formula: C58H42N2
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.33
• IUPAC Name: 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole
• SMILES: CC(C)(C)c1ccc(-c2c3ccc(-n4c5ccccc5c5ccccc54)cc3c(-c3ccc4ccccc4c3)c3ccc(-n4c5ccccc5c5ccccc54)cc23)cc1
• InChI: InChI=1S/C58H42N2/c1-58(2,3)41-28-26-38(27-29-41)56-48-32-30-43(60-54-22-12-8-18-46(54)47-19-9-13-23-55(47)60)36-51(48)57(40-25-24-37-14-4-5-15-39(37)34-40)49-33-31-42(35-50(49)56)59-52-20-10-6-16-44(52)45-17-7-11-21-53(45)59/h4-36H,1-3H3
• InChIKey: HWXYOASTDHJTPN-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole?

The IUPAC name of 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole (CID 59220991) is 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole.

What is the SMILES notation for 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole?

The canonical SMILES for 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole is CC(C)(C)c1ccc(-c2c3ccc(-n4c5ccccc5c5ccccc54)cc3c(-c3ccc4ccccc4c3)c3ccc(-n4c5ccccc5c5ccccc54)cc23)cc1.

What is the InChIKey of 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole?

The InChIKey is HWXYOASTDHJTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2/c1-58(2,3)41-28-26-38(27-29-41)56-48-32-30-43(60-54-22-12-8-18-46(54)47-19-9-13-23-55(47)60)36-51(48)57(40-25-24-37-14-4-5-15-39(37)34-40)49-33-31-42(35-50(49)56)59-52-20-10-6-16-44(52)45-17-7-11-21-53(45)59/h4-36H,1-3H3.

What are the key properties of 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole?

9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole has a molecular weight of 766.99 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole is sourced from PubChem (CID 59220991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).