1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C54H56N2 — CID 138572558

About 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 138572558) has the molecular formula C54H56N2 and a molecular weight of 733.06 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 138572558
• Molecular Formula: C54H56N2
• Molecular Weight: 733.06 g/mol
• Exact Mass: 732.44
• IUPAC Name: 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2C)c2cc(C(C)C)c3ccc4c(N(c5ccc(C)cc5C)c5ccc(C)cc5C)cc(C(C)C)c5ccc2c3c54)c(C)c1
• InChI: InChI=1S/C54H56N2/c1-31(2)45-29-51(55(47-21-13-33(5)25-37(47)9)48-22-14-34(6)26-38(48)10)43-20-18-42-46(32(3)4)30-52(44-19-17-41(45)53(43)54(42)44)56(49-23-15-35(7)27-39(49)11)50-24-16-36(8)28-40(50)12/h13-32H,1-12H3
• InChIKey: OCBKLXWAOCCECI-UHFFFAOYSA-N
• XLogP: 16.24
• 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	733.06
LogP ≤ 5	16.24
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 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 138572558) is 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(N(c2ccc(C)cc2C)c2cc(C(C)C)c3ccc4c(N(c5ccc(C)cc5C)c5ccc(C)cc5C)cc(C(C)C)c5ccc2c3c54)c(C)c1.

What is the InChIKey of 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is OCBKLXWAOCCECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2/c1-31(2)45-29-51(55(47-21-13-33(5)25-37(47)9)48-22-14-34(6)26-38(48)10)43-20-18-42-46(32(3)4)30-52(44-19-17-41(45)53(43)54(42)44)56(49-23-15-35(7)27-39(49)11)50-24-16-36(8)28-40(50)12/h13-32H,1-12H3.

What are the key properties of 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 733.06 g/mol, XLogP of 16.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 138572558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).