9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine

C54H46N2 — CID 162452335

About 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine

9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine (PubChem CID 162452335) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine.

Molecular Properties

• Compound Name: 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine
• PubChem CID: 162452335
• Molecular Formula: C54H46N2
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.37
• IUPAC Name: 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine
• SMILES: CC(C)(C)c1cc(-n2c3ccccc3c3cc(N(c4ccc5c(ccc6ccccc65)c4)c4ccc5c(ccc6ccccc65)c4)ccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C54H46N2/c1-53(2,3)39-31-40(54(4,5)6)33-44(32-39)56-51-18-12-11-17-49(51)50-34-43(25-28-52(50)56)55(41-23-26-47-37(29-41)21-19-35-13-7-9-15-45(35)47)42-24-27-48-38(30-42)22-20-36-14-8-10-16-46(36)48/h7-34H,1-6H3
• InChIKey: SMPYPVZQYSLCGK-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine?

The IUPAC name of 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine (CID 162452335) is 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine.

What is the SMILES notation for 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine?

The canonical SMILES for 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine is CC(C)(C)c1cc(-n2c3ccccc3c3cc(N(c4ccc5c(ccc6ccccc65)c4)c4ccc5c(ccc6ccccc65)c4)ccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine?

The InChIKey is SMPYPVZQYSLCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2/c1-53(2,3)39-31-40(54(4,5)6)33-44(32-39)56-51-18-12-11-17-49(51)50-34-43(25-28-52(50)56)55(41-23-26-47-37(29-41)21-19-35-13-7-9-15-45(35)47)42-24-27-48-38(30-42)22-20-36-14-8-10-16-46(36)48/h7-34H,1-6H3.

What are the key properties of 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine?

9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine has a molecular weight of 722.98 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine is sourced from PubChem (CID 162452335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).