7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine

C56H57N — CID 146340572

About 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine

7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine (PubChem CID 146340572) has the molecular formula C56H57N and a molecular weight of 744.08 g/mol. Its IUPAC name is 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine.

Molecular Properties

• Compound Name: 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine
• PubChem CID: 146340572
• Molecular Formula: C56H57N
• Molecular Weight: 744.08 g/mol
• Exact Mass: 743.45
• IUPAC Name: 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine
• SMILES: Cc1ccc2c(-c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc3-4)cc3cc(C(C)(C)C)cc4ccc1c2c43
• InChI: InChI=1S/C56H57N/c1-34-13-25-47-48(31-37-30-40(55(8,9)10)29-36-15-26-44(34)52(47)51(36)37)35-14-27-45-46-28-24-43(33-50(46)56(11,12)49(45)32-35)57(41-20-16-38(17-21-41)53(2,3)4)42-22-18-39(19-23-42)54(5,6)7/h13-33H,1-12H3
• InChIKey: SRTIFGAAJVQPDQ-UHFFFAOYSA-N
• XLogP: 16.23
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.08
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine?

The IUPAC name of 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine (CID 146340572) is 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine.

What is the SMILES notation for 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine?

The canonical SMILES for 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine is Cc1ccc2c(-c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc3-4)cc3cc(C(C)(C)C)cc4ccc1c2c43.

What is the InChIKey of 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine?

The InChIKey is SRTIFGAAJVQPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57N/c1-34-13-25-47-48(31-37-30-40(55(8,9)10)29-36-15-26-44(34)52(47)51(36)37)35-14-27-45-46-28-24-43(33-50(46)56(11,12)49(45)32-35)57(41-20-16-38(17-21-41)53(2,3)4)42-22-18-39(19-23-42)54(5,6)7/h13-33H,1-12H3.

What are the key properties of 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine?

7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine has a molecular weight of 744.08 g/mol, XLogP of 16.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 146340572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).