6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine

C54H54N2 — CID 58599792

About 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine

6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (PubChem CID 58599792) has the molecular formula C54H54N2 and a molecular weight of 731.04 g/mol. Its IUPAC name is 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
• PubChem CID: 58599792
• Molecular Formula: C54H54N2
• Molecular Weight: 731.04 g/mol
• Exact Mass: 730.43
• IUPAC Name: 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
• SMILES: Cc1cc(C)cc(N(c2ccc(C(C)C)cc2)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc(C(C)(C)C)c4)cc3c3ccccc23)c1
• InChI: InChI=1S/C54H54N2/c1-35(2)39-21-25-42(26-22-39)55(44-16-14-15-41(32-44)54(7,8)9)52-33-50-47-18-11-13-20-49(47)53(34-51(50)46-17-10-12-19-48(46)52)56(45-30-37(5)29-38(6)31-45)43-27-23-40(24-28-43)36(3)4/h10-36H,1-9H3
• InChIKey: YDLSHHPDJZJLDT-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.04
LogP ≤ 5	16.25
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 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

The IUPAC name of 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (CID 58599792) is 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.

What is the SMILES notation for 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

The canonical SMILES for 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is Cc1cc(C)cc(N(c2ccc(C(C)C)cc2)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc(C(C)(C)C)c4)cc3c3ccccc23)c1.

What is the InChIKey of 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

The InChIKey is YDLSHHPDJZJLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N2/c1-35(2)39-21-25-42(26-22-39)55(44-16-14-15-41(32-44)54(7,8)9)52-33-50-47-18-11-13-20-49(47)53(34-51(50)46-17-10-12-19-48(46)52)56(45-30-37(5)29-38(6)31-45)43-27-23-40(24-28-43)36(3)4/h10-36H,1-9H3.

What are the key properties of 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine has a molecular weight of 731.04 g/mol, XLogP of 16.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 58599792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).