2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine

C56H56N2 — CID 59793136

About 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine

2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine (PubChem CID 59793136) has the molecular formula C56H56N2 and a molecular weight of 757.08 g/mol. Its IUPAC name is 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine
• PubChem CID: 59793136
• Molecular Formula: C56H56N2
• Molecular Weight: 757.08 g/mol
• Exact Mass: 756.44
• IUPAC Name: 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine
• SMILES: Cc1ccc(N(c2ccc(C)c(C)c2)c2cc3c4ccc(C5CCCCC5)cc4c(N(c4ccc(C)c(C)c4)c4ccc(C)c(C)c4)cc3c3ccccc23)cc1C
• InChI: InChI=1S/C56H56N2/c1-35-18-23-45(28-39(35)5)57(46-24-19-36(2)40(6)29-46)55-33-53-50-27-22-44(43-14-10-9-11-15-43)32-54(50)56(34-52(53)49-16-12-13-17-51(49)55)58(47-25-20-37(3)41(7)30-47)48-26-21-38(4)42(8)31-48/h12-13,16-34,43H,9-11,14-15H2,1-8H3
• InChIKey: KUPOJFDDPVIHAL-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.08
LogP ≤ 5	16.60
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 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine?

The IUPAC name of 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine (CID 59793136) is 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine.

What is the SMILES notation for 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine?

The canonical SMILES for 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine is Cc1ccc(N(c2ccc(C)c(C)c2)c2cc3c4ccc(C5CCCCC5)cc4c(N(c4ccc(C)c(C)c4)c4ccc(C)c(C)c4)cc3c3ccccc23)cc1C.

What is the InChIKey of 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine?

The InChIKey is KUPOJFDDPVIHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N2/c1-35-18-23-45(28-39(35)5)57(46-24-19-36(2)40(6)29-46)55-33-53-50-27-22-44(43-14-10-9-11-15-43)32-54(50)56(34-52(53)49-16-12-13-17-51(49)55)58(47-25-20-37(3)41(7)30-47)48-26-21-38(4)42(8)31-48/h12-13,16-34,43H,9-11,14-15H2,1-8H3.

What are the key properties of 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine?

2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine has a molecular weight of 757.08 g/mol, XLogP of 16.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 59793136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).