3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine

C57H39F3N2O2 — CID 90139878

About 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine

3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine (PubChem CID 90139878) has the molecular formula C57H39F3N2O2 and a molecular weight of 840.95 g/mol. Its IUPAC name is 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine.

Molecular Properties

• Compound Name: 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine
• PubChem CID: 90139878
• Molecular Formula: C57H39F3N2O2
• Molecular Weight: 840.95 g/mol
• Exact Mass: 840.30
• IUPAC Name: 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine
• SMILES: Cc1ccc(N(c2ccc3c4c(ccc3c2)-c2ccc(N(c3ccc(C(F)(F)F)cc3)c3cccc5c3oc3ccccc35)cc2C4(C)C)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C57H39F3N2O2/c1-34-18-23-37(24-19-34)61(49-14-8-12-46-43-10-4-6-16-51(43)63-54(46)49)39-27-30-41-35(32-39)20-29-45-42-31-28-40(33-48(42)56(2,3)53(41)45)62(38-25-21-36(22-26-38)57(58,59)60)50-15-9-13-47-44-11-5-7-17-52(44)64-55(47)50/h4-33H,1-3H3
• InChIKey: QJGWCZHBDHKVGS-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.95
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine?

The IUPAC name of 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine (CID 90139878) is 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine.

What is the SMILES notation for 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine?

The canonical SMILES for 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine is Cc1ccc(N(c2ccc3c4c(ccc3c2)-c2ccc(N(c3ccc(C(F)(F)F)cc3)c3cccc5c3oc3ccccc35)cc2C4(C)C)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine?

The InChIKey is QJGWCZHBDHKVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39F3N2O2/c1-34-18-23-37(24-19-34)61(49-14-8-12-46-43-10-4-6-16-51(43)63-54(46)49)39-27-30-41-35(32-39)20-29-45-42-31-28-40(33-48(42)56(2,3)53(41)45)62(38-25-21-36(22-26-38)57(58,59)60)50-15-9-13-47-44-11-5-7-17-52(44)64-55(47)50/h4-33H,1-3H3.

What are the key properties of 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine?

3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine has a molecular weight of 840.95 g/mol, XLogP of 17.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine is sourced from PubChem (CID 90139878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).