3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

C60H44N2 — CID 59306813

About 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (PubChem CID 59306813) has the molecular formula C60H44N2 and a molecular weight of 793.03 g/mol. Its IUPAC name is 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
• PubChem CID: 59306813
• Molecular Formula: C60H44N2
• Molecular Weight: 793.03 g/mol
• Exact Mass: 792.35
• IUPAC Name: 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
• SMILES: CCCCc1ccc2c(c1)c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1n2-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C60H44N2/c1-2-3-15-40-26-36-57-53(38-40)54-39-44(41-27-32-45(33-28-41)61-55-24-13-11-18-47(55)48-19-12-14-25-56(48)61)31-37-58(54)62(57)46-34-29-43(30-35-46)60-51-22-9-7-20-49(51)59(42-16-5-4-6-17-42)50-21-8-10-23-52(50)60/h4-14,16-39H,2-3,15H2,1H3
• InChIKey: MDFVBWPVRJZQPY-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.03
LogP ≤ 5	16.53
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 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The IUPAC name of 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (CID 59306813) is 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

What is the SMILES notation for 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The canonical SMILES for 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is CCCCc1ccc2c(c1)c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1n2-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.

What is the InChIKey of 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The InChIKey is MDFVBWPVRJZQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2/c1-2-3-15-40-26-36-57-53(38-40)54-39-44(41-27-32-45(33-28-41)61-55-24-13-11-18-47(55)48-19-12-14-25-56(48)61)31-37-58(54)62(57)46-34-29-43(30-35-46)60-51-22-9-7-20-49(51)59(42-16-5-4-6-17-42)50-21-8-10-23-52(50)60/h4-14,16-39H,2-3,15H2,1H3.

What are the key properties of 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole has a molecular weight of 793.03 g/mol, XLogP of 16.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is sourced from PubChem (CID 59306813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).