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

C57H36F6N2O2 — CID 90142416

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

3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N,9-N-bis[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine (PubChem CID 90142416) has the molecular formula C57H36F6N2O2 and a molecular weight of 894.92 g/mol. Its IUPAC name is 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N,9-N-bis[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,9-N-bis[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine
• PubChem CID: 90142416
• Molecular Formula: C57H36F6N2O2
• Molecular Weight: 894.92 g/mol
• Exact Mass: 894.27
• IUPAC Name: 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N,9-N-bis[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine
• SMILES: CC1(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc4c3oc3ccccc34)ccc2-c2ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3c21
• InChI: InChI=1S/C57H36F6N2O2/c1-55(2)47-32-39(65(37-24-20-35(21-25-37)57(61,62)63)49-14-8-12-46-43-10-4-6-16-51(43)67-54(46)49)27-30-41(47)44-28-17-33-31-38(26-29-40(33)52(44)55)64(36-22-18-34(19-23-36)56(58,59)60)48-13-7-11-45-42-9-3-5-15-50(42)66-53(45)48/h3-32H,1-2H3
• InChIKey: DHYWAEGKYVBTKD-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.92
LogP ≤ 5	17.92
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,9-N-bis[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,9-N-bis[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine (CID 90142416) is 3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N,9-N-bis[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,9-N-bis[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,9-N-bis[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine is CC1(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc4c3oc3ccccc34)ccc2-c2ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3c21.

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

The InChIKey is DHYWAEGKYVBTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F6N2O2/c1-55(2)47-32-39(65(37-24-20-35(21-25-37)57(61,62)63)49-14-8-12-46-43-10-4-6-16-51(43)67-54(46)49)27-30-41(47)44-28-17-33-31-38(26-29-40(33)52(44)55)64(36-22-18-34(19-23-36)56(58,59)60)48-13-7-11-45-42-9-3-5-15-50(42)66-53(45)48/h3-32H,1-2H3.

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

3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N,9-N-bis[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine has a molecular weight of 894.92 g/mol, XLogP of 17.92, 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,9-N-bis[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine is sourced from PubChem (CID 90142416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).