N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine

C59H41NO — CID 88534204

About N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine

N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine (PubChem CID 88534204) has the molecular formula C59H41NO and a molecular weight of 779.98 g/mol. Its IUPAC name is N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine
• PubChem CID: 88534204
• Molecular Formula: C59H41NO
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.32
• IUPAC Name: N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine
• SMILES: CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(N(c3ccc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)c3cc4ccccc4c4ccccc34)cc21
• InChI: InChI=1S/C59H41NO/c1-59(2)54-35-42(38-13-4-3-5-14-38)29-33-49(54)50-34-32-45(37-55(50)59)60(56-36-43-15-6-7-16-46(43)48-17-8-9-18-51(48)56)44-30-27-40(28-31-44)39-23-25-41(26-24-39)47-20-12-21-53-52-19-10-11-22-57(52)61-58(47)53/h3-37H,1-2H3
• InChIKey: SLSWNBABDVWCPQ-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	16.67
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 N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine?

The IUPAC name of N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine (CID 88534204) is N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine.

What is the SMILES notation for N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine?

The canonical SMILES for N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine is CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(N(c3ccc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)c3cc4ccccc4c4ccccc34)cc21.

What is the InChIKey of N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine?

The InChIKey is SLSWNBABDVWCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41NO/c1-59(2)54-35-42(38-13-4-3-5-14-38)29-33-49(54)50-34-32-45(37-55(50)59)60(56-36-43-15-6-7-16-46(43)48-17-8-9-18-51(48)56)44-30-27-40(28-31-44)39-23-25-41(26-24-39)47-20-12-21-53-52-19-10-11-22-57(52)61-58(47)53/h3-37H,1-2H3.

What are the key properties of N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine?

N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine has a molecular weight of 779.98 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine is sourced from PubChem (CID 88534204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).