2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine

C57H39F3N2O2 — CID 90139821

About 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine

2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine (PubChem CID 90139821) has the molecular formula C57H39F3N2O2 and a molecular weight of 840.95 g/mol. Its IUPAC name is 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine.

Molecular Properties

• Compound Name: 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine
• PubChem CID: 90139821
• Molecular Formula: C57H39F3N2O2
• Molecular Weight: 840.95 g/mol
• Exact Mass: 840.30
• IUPAC Name: 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine
• SMILES: Cc1ccc(N(c2ccc3cc4c(cc3c2)C(C)(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc5c3oc3ccccc35)ccc2-4)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C57H39F3N2O2/c1-34-18-23-38(24-19-34)61(50-14-8-12-45-43-10-4-6-16-52(43)63-54(45)50)40-25-20-35-31-47-42-29-28-41(33-49(42)56(2,3)48(47)32-36(35)30-40)62(39-26-21-37(22-27-39)57(58,59)60)51-15-9-13-46-44-11-5-7-17-53(44)64-55(46)51/h4-33H,1-3H3
• InChIKey: JAVLVLAHJHQZFZ-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 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine?

The IUPAC name of 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine (CID 90139821) is 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine.

What is the SMILES notation for 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine?

The canonical SMILES for 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine is Cc1ccc(N(c2ccc3cc4c(cc3c2)C(C)(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc5c3oc3ccccc35)ccc2-4)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine?

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

What are the key properties of 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine?

2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-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 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine is sourced from PubChem (CID 90139821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).