6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine

C66H62N2 — CID 88559543

About 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine

6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine (PubChem CID 88559543) has the molecular formula C66H62N2 and a molecular weight of 883.24 g/mol. Its IUPAC name is 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
• PubChem CID: 88559543
• Molecular Formula: C66H62N2
• Molecular Weight: 883.24 g/mol
• Exact Mass: 882.49
• IUPAC Name: 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
• SMILES: CCCCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c4ccccc4c(N(c4ccc(CCCCCC)cc4)c4ccc(-c5ccccc5)cc4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C66H62N2/c1-3-5-7-11-21-49-31-39-55(40-32-49)67(57-43-35-53(36-44-57)51-23-13-9-14-24-51)65-47-63-60-28-18-20-30-62(60)66(48-64(63)59-27-17-19-29-61(59)65)68(56-41-33-50(34-42-56)22-12-8-6-4-2)58-45-37-54(38-46-58)52-25-15-10-16-26-52/h9-10,13-20,23-48H,3-8,11-12,21-22H2,1-2H3
• InChIKey: VIAUMSJLOVUYLF-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.24
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine (CID 88559543) is 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine is CCCCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c4ccccc4c(N(c4ccc(CCCCCC)cc4)c4ccc(-c5ccccc5)cc4)cc3c3ccccc23)cc1.

What is the InChIKey of 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine?

The InChIKey is VIAUMSJLOVUYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62N2/c1-3-5-7-11-21-49-31-39-55(40-32-49)67(57-43-35-53(36-44-57)51-23-13-9-14-24-51)65-47-63-60-28-18-20-30-62(60)66(48-64(63)59-27-17-19-29-61(59)65)68(56-41-33-50(34-42-56)22-12-8-6-4-2)58-45-37-54(38-46-58)52-25-15-10-16-26-52/h9-10,13-20,23-48H,3-8,11-12,21-22H2,1-2H3.

What are the key properties of 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine?

6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine has a molecular weight of 883.24 g/mol, XLogP of 19.67, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 88559543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).