3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole

C52H45N — CID 59844594

About 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole

3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole (PubChem CID 59844594) has the molecular formula C52H45N and a molecular weight of 683.94 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
• PubChem CID: 59844594
• Molecular Formula: C52H45N
• Molecular Weight: 683.94 g/mol
• Exact Mass: 683.36
• IUPAC Name: 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C52H45N/c1-51(2,3)38-26-30-47-45(32-38)46-33-39(52(4,5)6)27-31-48(46)53(47)40-28-24-37(25-29-40)50-43-18-12-10-16-41(43)49(42-17-11-13-19-44(42)50)36-22-20-35(21-23-36)34-14-8-7-9-15-34/h7-33H,1-6H3
• InChIKey: KXKODTVEMSLUFD-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.94
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole (CID 59844594) is 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)cc1.

What is the InChIKey of 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole?

The InChIKey is KXKODTVEMSLUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N/c1-51(2,3)38-26-30-47-45(32-38)46-33-39(52(4,5)6)27-31-48(46)53(47)40-28-24-37(25-29-40)50-43-18-12-10-16-41(43)49(42-17-11-13-19-44(42)50)36-22-20-35(21-23-36)34-14-8-7-9-15-34/h7-33H,1-6H3.

What are the key properties of 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole?

3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole has a molecular weight of 683.94 g/mol, XLogP of 14.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole is sourced from PubChem (CID 59844594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).