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

C57H36F6N2O2 — CID 90142421

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

2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine (PubChem CID 90142421) has the molecular formula C57H36F6N2O2 and a molecular weight of 894.92 g/mol. Its IUPAC name is 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine.

Molecular Properties

• Compound Name: 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine
• PubChem CID: 90142421
• Molecular Formula: C57H36F6N2O2
• Molecular Weight: 894.92 g/mol
• Exact Mass: 894.27
• IUPAC Name: 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine
• SMILES: CC1(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc4c3oc3ccccc34)ccc2-c2cc3ccc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)cc3cc21
• InChI: InChI=1S/C57H36F6N2O2/c1-55(2)47-31-34-29-39(64(37-23-18-35(19-24-37)56(58,59)60)49-13-7-11-44-42-9-3-5-15-51(42)66-53(44)49)22-17-33(34)30-46(47)41-28-27-40(32-48(41)55)65(38-25-20-36(21-26-38)57(61,62)63)50-14-8-12-45-43-10-4-6-16-52(43)67-54(45)50/h3-32H,1-2H3
• InChIKey: YBLYOUOGXZPBCL-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 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine?

The IUPAC name of 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine (CID 90142421) is 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[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-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine?

The canonical SMILES for 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine is CC1(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc4c3oc3ccccc34)ccc2-c2cc3ccc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)cc3cc21.

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

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

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

2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-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 2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine is sourced from PubChem (CID 90142421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).