1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine

C60H52N2 — CID 129063005

About 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine

1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine (PubChem CID 129063005) has the molecular formula C60H52N2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
• PubChem CID: 129063005
• Molecular Formula: C60H52N2
• Molecular Weight: 801.09 g/mol
• Exact Mass: 800.41
• IUPAC Name: 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
• SMILES: Cc1cccc(-c2ccccc2)c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(C)cccc2-c2ccccc2)c2ccc3c(C(C)C)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C60H52N2/c1-39(2)53-37-54(40(3)4)50-34-36-52-56(62(46-29-17-10-18-30-46)60-42(6)22-20-32-48(60)44-25-13-8-14-26-44)38-55(51-35-33-49(53)57(50)58(51)52)61(45-27-15-9-16-28-45)59-41(5)21-19-31-47(59)43-23-11-7-12-24-43/h7-40H,1-6H3
• InChIKey: FKSWWGKAALLYRV-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.09
LogP ≤ 5	17.72
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,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine (CID 129063005) is 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine is Cc1cccc(-c2ccccc2)c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(C)cccc2-c2ccccc2)c2ccc3c(C(C)C)cc(C(C)C)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine?

The InChIKey is FKSWWGKAALLYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2/c1-39(2)53-37-54(40(3)4)50-34-36-52-56(62(46-29-17-10-18-30-46)60-42(6)22-20-32-48(60)44-25-13-8-14-26-44)38-55(51-35-33-49(53)57(50)58(51)52)61(45-27-15-9-16-28-45)59-41(5)21-19-31-47(59)43-23-11-7-12-24-43/h7-40H,1-6H3.

What are the key properties of 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine?

1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine has a molecular weight of 801.09 g/mol, XLogP of 17.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine is sourced from PubChem (CID 129063005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).