6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine

C70H82N2 — CID 59793145

About 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine

6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine (PubChem CID 59793145) has the molecular formula C70H82N2 and a molecular weight of 951.44 g/mol. Its IUPAC name is 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine
• PubChem CID: 59793145
• Molecular Formula: C70H82N2
• Molecular Weight: 951.44 g/mol
• Exact Mass: 950.65
• IUPAC Name: 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc(C5CCCCC5)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3c3cc(C4CCCCC4)ccc23)cc1
• InChI: InChI=1S/C70H82N2/c1-67(2,3)51-25-33-55(34-26-51)71(56-35-27-52(28-36-56)68(4,5)6)65-45-63-62-44-50(48-21-17-14-18-22-48)24-42-60(62)66(46-64(63)61-43-49(23-41-59(61)65)47-19-15-13-16-20-47)72(57-37-29-53(30-38-57)69(7,8)9)58-39-31-54(32-40-58)70(10,11)12/h23-48H,13-22H2,1-12H3
• InChIKey: SOYAFCKULLRNGD-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.44
LogP ≤ 5	21.37
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,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine?

The IUPAC name of 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine (CID 59793145) is 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine.

What is the SMILES notation for 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine?

The canonical SMILES for 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc(C5CCCCC5)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3c3cc(C4CCCCC4)ccc23)cc1.

What is the InChIKey of 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine?

The InChIKey is SOYAFCKULLRNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82N2/c1-67(2,3)51-25-33-55(34-26-51)71(56-35-27-52(28-36-56)68(4,5)6)65-45-63-62-44-50(48-21-17-14-18-22-48)24-42-60(62)66(46-64(63)61-43-49(23-41-59(61)65)47-19-15-13-16-20-47)72(57-37-29-53(30-38-57)69(7,8)9)58-39-31-54(32-40-58)70(10,11)12/h23-48H,13-22H2,1-12H3.

What are the key properties of 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine?

6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine has a molecular weight of 951.44 g/mol, XLogP of 21.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine is sourced from PubChem (CID 59793145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).