6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine

C76H66N2 — CID 140561610

About 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine (PubChem CID 140561610) has the molecular formula C76H66N2 and a molecular weight of 1007.38 g/mol. Its IUPAC name is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine
• PubChem CID: 140561610
• Molecular Formula: C76H66N2
• Molecular Weight: 1007.38 g/mol
• Exact Mass: 1006.52
• IUPAC Name: 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine
• SMILES: Cc1ccc(N(c2ccc(-c3ccccc3-c3ccc(C(C)C)cc3)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5ccccc5-c5ccc(C(C)C)cc5)cc4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1
• InChI: InChI=1S/C76H66N2/c1-49(2)55-27-31-57(32-28-55)63-17-9-11-19-65(63)59-35-39-61(40-36-59)77(73-43-25-51(5)45-53(73)7)75-47-71-68-22-14-16-24-70(68)76(48-72(71)67-21-13-15-23-69(67)75)78(74-44-26-52(6)46-54(74)8)62-41-37-60(38-42-62)66-20-12-10-18-64(66)58-33-29-56(30-34-58)50(3)4/h9-50H,1-8H3
• InChIKey: NOWJGKKFSYVGHS-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.38
LogP ≤ 5	22.23
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,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine (CID 140561610) is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine is Cc1ccc(N(c2ccc(-c3ccccc3-c3ccc(C(C)C)cc3)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5ccccc5-c5ccc(C(C)C)cc5)cc4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1.

What is the InChIKey of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine?

The InChIKey is NOWJGKKFSYVGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66N2/c1-49(2)55-27-31-57(32-28-55)63-17-9-11-19-65(63)59-35-39-61(40-36-59)77(73-43-25-51(5)45-53(73)7)75-47-71-68-22-14-16-24-70(68)76(48-72(71)67-21-13-15-23-69(67)75)78(74-44-26-52(6)46-54(74)8)62-41-37-60(38-42-62)66-20-12-10-18-64(66)58-33-29-56(30-34-58)50(3)4/h9-50H,1-8H3.

What are the key properties of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine?

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine has a molecular weight of 1007.38 g/mol, XLogP of 22.23, 12 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(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine is sourced from PubChem (CID 140561610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).