N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine

C61H45N — CID 137427337

About N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine

N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine (PubChem CID 137427337) has the molecular formula C61H45N and a molecular weight of 792.04 g/mol. Its IUPAC name is N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine.

Molecular Properties

• Compound Name: N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine
• PubChem CID: 137427337
• Molecular Formula: C61H45N
• Molecular Weight: 792.04 g/mol
• Exact Mass: 791.36
• IUPAC Name: N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)-c3ccccc3C(c3ccccc3)C4)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)cc21
• InChI: InChI=1S/C61H45N/c1-61(2)59-37-46(45-23-24-47-36-56(42-15-7-4-8-16-42)52-19-11-12-20-53(52)57(47)35-45)28-33-54(59)55-34-32-50(39-60(55)61)62(48-29-25-41(26-30-48)40-13-5-3-6-14-40)49-31-27-44-22-21-43-17-9-10-18-51(43)58(44)38-49/h3-35,37-39,56H,36H2,1-2H3
• InChIKey: XIEDVHILYRNXGK-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.04
LogP ≤ 5	16.46
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 N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine?

The IUPAC name of N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine (CID 137427337) is N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine.

What is the SMILES notation for N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine?

The canonical SMILES for N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine is CC1(C)c2cc(-c3ccc4c(c3)-c3ccccc3C(c3ccccc3)C4)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)cc21.

What is the InChIKey of N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine?

The InChIKey is XIEDVHILYRNXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45N/c1-61(2)59-37-46(45-23-24-47-36-56(42-15-7-4-8-16-42)52-19-11-12-20-53(52)57(47)35-45)28-33-54(59)55-34-32-50(39-60(55)61)62(48-29-25-41(26-30-48)40-13-5-3-6-14-40)49-31-27-44-22-21-43-17-9-10-18-51(43)58(44)38-49/h3-35,37-39,56H,36H2,1-2H3.

What are the key properties of N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine?

N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine has a molecular weight of 792.04 g/mol, XLogP of 16.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9,9-dimethyl-7-(9-phenyl-9,10-dihydrophenanthren-3-yl)fluoren-2-yl]-N-(4-phenylphenyl)phenanthren-3-amine is sourced from PubChem (CID 137427337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).