10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine

C59H62N2 — CID 89058649

About 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine

10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine (PubChem CID 89058649) has the molecular formula C59H62N2 and a molecular weight of 799.16 g/mol. Its IUPAC name is 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine.

Molecular Properties

• Compound Name: 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine
• PubChem CID: 89058649
• Molecular Formula: C59H62N2
• Molecular Weight: 799.16 g/mol
• Exact Mass: 798.49
• IUPAC Name: 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine
• SMILES: CCC(C)c1ccc(N(c2ccccc2)c2ccc(-c3c4cc(C(C)(C)C)ccc4c(N(c4ccccc4)c4ccc(C(C)C)cc4)c4cc(C(C)(C)C)ccc34)cc2)cc1
• InChI: InChI=1S/C59H62N2/c1-11-41(4)43-24-32-49(33-25-43)60(47-18-14-12-15-19-47)50-34-26-44(27-35-50)56-52-36-28-46(59(8,9)10)39-55(52)57(53-37-29-45(38-54(53)56)58(5,6)7)61(48-20-16-13-17-21-48)51-30-22-42(23-31-51)40(2)3/h12-41H,11H2,1-10H3
• InChIKey: QWMJQXVCMVCQAS-UHFFFAOYSA-N
• XLogP: 17.83
• 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	799.16
LogP ≤ 5	17.83
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 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine?

The IUPAC name of 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine (CID 89058649) is 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine.

What is the SMILES notation for 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine?

The canonical SMILES for 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine is CCC(C)c1ccc(N(c2ccccc2)c2ccc(-c3c4cc(C(C)(C)C)ccc4c(N(c4ccccc4)c4ccc(C(C)C)cc4)c4cc(C(C)(C)C)ccc34)cc2)cc1.

What is the InChIKey of 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine?

The InChIKey is QWMJQXVCMVCQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62N2/c1-11-41(4)43-24-32-49(33-25-43)60(47-18-14-12-15-19-47)50-34-26-44(27-35-50)56-52-36-28-46(59(8,9)10)39-55(52)57(53-37-29-45(38-54(53)56)58(5,6)7)61(48-20-16-13-17-21-48)51-30-22-42(23-31-51)40(2)3/h12-41H,11H2,1-10H3.

What are the key properties of 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine?

10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine has a molecular weight of 799.16 g/mol, XLogP of 17.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine is sourced from PubChem (CID 89058649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).