2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine

C59H54N2 — CID 143986348

About 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine

2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine (PubChem CID 143986348) has the molecular formula C59H54N2 and a molecular weight of 791.10 g/mol. Its IUPAC name is 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine
• PubChem CID: 143986348
• Molecular Formula: C59H54N2
• Molecular Weight: 791.10 g/mol
• Exact Mass: 790.43
• IUPAC Name: 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine
• SMILES: Cc1ccc(N(c2cc(C)cc(C(C)C)c2)c2ccc3c(-c4ccccc4)c4cc(N(c5ccccc5)c5cc(C)cc(C(C)C)c5)ccc4c(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C59H54N2/c1-39(2)46-31-42(6)33-52(35-46)60(48-21-15-10-16-22-48)50-27-29-54-56(37-50)58(44-17-11-8-12-18-44)55-30-28-51(38-57(55)59(54)45-19-13-9-14-20-45)61(49-25-23-41(5)24-26-49)53-34-43(7)32-47(36-53)40(3)4/h8-40H,1-7H3
• InChIKey: XATIRTXIDZFVHW-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.10
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine?

The IUPAC name of 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine (CID 143986348) is 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine.

What is the SMILES notation for 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine?

The canonical SMILES for 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine is Cc1ccc(N(c2cc(C)cc(C(C)C)c2)c2ccc3c(-c4ccccc4)c4cc(N(c5ccccc5)c5cc(C)cc(C(C)C)c5)ccc4c(-c4ccccc4)c3c2)cc1.

What is the InChIKey of 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine?

The InChIKey is XATIRTXIDZFVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54N2/c1-39(2)46-31-42(6)33-52(35-46)60(48-21-15-10-16-22-48)50-27-29-54-56(37-50)58(44-17-11-8-12-18-44)55-30-28-51(38-57(55)59(54)45-19-13-9-14-20-45)61(49-25-23-41(5)24-26-49)53-34-43(7)32-47(36-53)40(3)4/h8-40H,1-7H3.

What are the key properties of 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine?

2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine has a molecular weight of 791.10 g/mol, XLogP of 17.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-methylphenyl)-2-N,6-N-bis(3-methyl-5-propan-2-ylphenyl)-6-N,9,10-triphenylanthracene-2,6-diamine is sourced from PubChem (CID 143986348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).