1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine

C60H52N2 — CID 129062587

About 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine (PubChem CID 129062587) has the molecular formula C60H52N2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine
• PubChem CID: 129062587
• Molecular Formula: C60H52N2
• Molecular Weight: 801.09 g/mol
• Exact Mass: 800.41
• IUPAC Name: 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(C)c1N(c1c(C)ccc(-c2ccccc2)c1C)c1ccc2ccc3c(N(c4c(C)cccc4C)c4c(C)ccc(-c5ccccc5)c4C)ccc4ccc1c2c43
• InChI: InChI=1S/C60H52N2/c1-37-17-15-18-38(2)57(37)61(59-41(5)25-31-49(43(59)7)45-21-11-9-12-22-45)53-35-29-47-28-34-52-54(36-30-48-27-33-51(53)55(47)56(48)52)62(58-39(3)19-16-20-40(58)4)60-42(6)26-32-50(44(60)8)46-23-13-10-14-24-46/h9-36H,1-8H3
• InChIKey: WTDHHHAZKOSSAC-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.09
LogP ≤ 5	17.32
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,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine (CID 129062587) is 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine is Cc1cccc(C)c1N(c1c(C)ccc(-c2ccccc2)c1C)c1ccc2ccc3c(N(c4c(C)cccc4C)c4c(C)ccc(-c5ccccc5)c4C)ccc4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine?

The InChIKey is WTDHHHAZKOSSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2/c1-37-17-15-18-38(2)57(37)61(59-41(5)25-31-49(43(59)7)45-21-11-9-12-22-45)53-35-29-47-28-34-52-54(36-30-48-27-33-51(53)55(47)56(48)52)62(58-39(3)19-16-20-40(58)4)60-42(6)26-32-50(44(60)8)46-23-13-10-14-24-46/h9-36H,1-8H3.

What are the key properties of 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 801.09 g/mol, XLogP of 17.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).