N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine

C80H57F2NO2Si — CID 169286364

About N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine

N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine (PubChem CID 169286364) has the molecular formula C80H57F2NO2Si and a molecular weight of 1130.42 g/mol. Its IUPAC name is N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine.

Molecular Properties

• Compound Name: N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine
• PubChem CID: 169286364
• Molecular Formula: C80H57F2NO2Si
• Molecular Weight: 1130.42 g/mol
• Exact Mass: 1129.41
• IUPAC Name: N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine
• SMILES: C=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc6c(c5)C(c5ccc(F)cc5)(c5ccc(Oc7ccc(C=C)cc7)cc5)c5ccccc5-6)c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc43)cc2)cc1
• InChI: InChI=1S/C80H57F2NO2Si/c1-5-52-19-38-63(39-20-52)84-65-42-27-56(28-43-65)79(54-23-31-58(81)32-24-54)73-16-10-7-13-67(73)69-46-35-60(49-75(69)79)83(62-37-48-72-71-15-9-12-18-77(71)86(3,4)78(72)51-62)61-36-47-70-68-14-8-11-17-74(68)80(76(70)50-61,55-25-33-59(82)34-26-55)57-29-44-66(45-30-57)85-64-40-21-53(6-2)22-41-64/h5-51H,1-2H2,3-4H3
• InChIKey: ZWDBQKUKXNTQTC-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.42
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine?

The IUPAC name of N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine (CID 169286364) is N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine.

What is the SMILES notation for N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine?

The canonical SMILES for N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine is C=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc6c(c5)C(c5ccc(F)cc5)(c5ccc(Oc7ccc(C=C)cc7)cc5)c5ccccc5-6)c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc43)cc2)cc1.

What is the InChIKey of N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine?

The InChIKey is ZWDBQKUKXNTQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H57F2NO2Si/c1-5-52-19-38-63(39-20-52)84-65-42-27-56(28-43-65)79(54-23-31-58(81)32-24-54)73-16-10-7-13-67(73)69-46-35-60(49-75(69)79)83(62-37-48-72-71-15-9-12-18-77(71)86(3,4)78(72)51-62)61-36-47-70-68-14-8-11-17-74(68)80(76(70)50-61,55-25-33-59(82)34-26-55)57-29-44-66(45-30-57)85-64-40-21-53(6-2)22-41-64/h5-51H,1-2H2,3-4H3.

What are the key properties of N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine?

N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine has a molecular weight of 1130.42 g/mol, XLogP of 19.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilol-3-amine is sourced from PubChem (CID 169286364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).