N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

C61H43FN2 — CID 121445497

About N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 121445497) has the molecular formula C61H43FN2 and a molecular weight of 823.03 g/mol. Its IUPAC name is N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 121445497
• Molecular Formula: C61H43FN2
• Molecular Weight: 823.03 g/mol
• Exact Mass: 822.34
• IUPAC Name: N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)n(-c5ccccc5)c5c6ccccc6c6cc(F)ccc6c45)cc3)cc21
• InChI: InChI=1S/C61H43FN2/c1-61(2)55-25-15-14-23-50(55)51-37-35-48(39-56(51)61)63(46-31-26-41(27-32-46)40-16-6-3-7-17-40)47-33-28-42(29-34-47)57-58-52-36-30-44(62)38-54(52)49-22-12-13-24-53(49)60(58)64(45-20-10-5-11-21-45)59(57)43-18-8-4-9-19-43/h3-39H,1-2H3
• InChIKey: YERMLVPIHFUQOI-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.03
LogP ≤ 5	16.85
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-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (CID 121445497) is N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)n(-c5ccccc5)c5c6ccccc6c6cc(F)ccc6c45)cc3)cc21.

What is the InChIKey of N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is YERMLVPIHFUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43FN2/c1-61(2)55-25-15-14-23-50(55)51-37-35-48(39-56(51)61)63(46-31-26-41(27-32-46)40-16-6-3-7-17-40)47-33-28-42(29-34-47)57-58-52-36-30-44(62)38-54(52)49-22-12-13-24-53(49)60(58)64(45-20-10-5-11-21-45)59(57)43-18-8-4-9-19-43/h3-39H,1-2H3.

What are the key properties of N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 823.03 g/mol, XLogP of 16.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-fluoro-1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 121445497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).