6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine

C66H78N2 — CID 59514978

About 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine

6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine (PubChem CID 59514978) has the molecular formula C66H78N2 and a molecular weight of 899.36 g/mol. Its IUPAC name is 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine
• PubChem CID: 59514978
• Molecular Formula: C66H78N2
• Molecular Weight: 899.36 g/mol
• Exact Mass: 898.62
• IUPAC Name: 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine
• SMILES: CC(C)c1cc(C(C)C)cc(N(c2cc(C(C)C)cc(C(C)C)c2)c2cc3c4ccccc4c(N(c4cc(C(C)C)cc(C(C)C)c4)c4cc(C(C)C)cc(C(C)C)c4)cc3c3ccccc23)c1
• InChI: InChI=1S/C66H78N2/c1-39(2)47-25-48(40(3)4)30-55(29-47)67(56-31-49(41(5)6)26-50(32-56)42(7)8)65-37-63-60-22-18-20-24-62(60)66(38-64(63)59-21-17-19-23-61(59)65)68(57-33-51(43(9)10)27-52(34-57)44(11)12)58-35-53(45(13)14)28-54(36-58)46(15)16/h17-46H,1-16H3
• InChIKey: JGTPDKSIZFTJTM-UHFFFAOYSA-N
• XLogP: 21.07
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.36
LogP ≤ 5	21.07
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[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine?

The IUPAC name of 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine (CID 59514978) is 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine.

What is the SMILES notation for 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine?

The canonical SMILES for 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine is CC(C)c1cc(C(C)C)cc(N(c2cc(C(C)C)cc(C(C)C)c2)c2cc3c4ccccc4c(N(c4cc(C(C)C)cc(C(C)C)c4)c4cc(C(C)C)cc(C(C)C)c4)cc3c3ccccc23)c1.

What is the InChIKey of 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine?

The InChIKey is JGTPDKSIZFTJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N2/c1-39(2)47-25-48(40(3)4)30-55(29-47)67(56-31-49(41(5)6)26-50(32-56)42(7)8)65-37-63-60-22-18-20-24-62(60)66(38-64(63)59-21-17-19-23-61(59)65)68(57-33-51(43(9)10)27-52(34-57)44(11)12)58-35-53(45(13)14)28-54(36-58)46(15)16/h17-46H,1-16H3.

What are the key properties of 6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine?

6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine has a molecular weight of 899.36 g/mol, XLogP of 21.07, 14 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[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine is sourced from PubChem (CID 59514978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).