10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine

C61H57N — CID 88938174

About 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine

10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine (PubChem CID 88938174) has the molecular formula C61H57N and a molecular weight of 804.13 g/mol. Its IUPAC name is 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine.

Molecular Properties

• Compound Name: 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
• PubChem CID: 88938174
• Molecular Formula: C61H57N
• Molecular Weight: 804.13 g/mol
• Exact Mass: 803.45
• IUPAC Name: 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
• SMILES: Cc1cc(-c2cccc(-c3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc34)c2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
• InChI: InChI=1S/C61H57N/c1-38-34-54(51-33-23-42-37-45(61(8,9)10)36-41-22-32-48(38)57(51)55(41)42)39-16-15-17-40(35-39)56-49-18-11-13-20-52(49)58(53-21-14-12-19-50(53)56)62(46-28-24-43(25-29-46)59(2,3)4)47-30-26-44(27-31-47)60(5,6)7/h11-37H,1-10H3
• InChIKey: KOFGXICJJZAPMS-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.13
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine?

The IUPAC name of 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine (CID 88938174) is 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine.

What is the SMILES notation for 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine?

The canonical SMILES for 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine is Cc1cc(-c2cccc(-c3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc34)c2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.

What is the InChIKey of 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine?

The InChIKey is KOFGXICJJZAPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57N/c1-38-34-54(51-33-23-42-37-45(61(8,9)10)36-41-22-32-48(38)57(51)55(41)42)39-16-15-17-40(35-39)56-49-18-11-13-20-52(49)58(53-21-14-12-19-50(53)56)62(46-28-24-43(25-29-46)59(2,3)4)47-30-26-44(27-31-47)60(5,6)7/h11-37H,1-10H3.

What are the key properties of 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine?

10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine has a molecular weight of 804.13 g/mol, XLogP of 17.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine is sourced from PubChem (CID 88938174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).