3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine

C114H74F4N2O3 — CID 177262648

About 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine

3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine (PubChem CID 177262648) has the molecular formula C114H74F4N2O3 and a molecular weight of 1595.85 g/mol. Its IUPAC name is 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine.

Molecular Properties

• Compound Name: 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine
• PubChem CID: 177262648
• Molecular Formula: C114H74F4N2O3
• Molecular Weight: 1595.85 g/mol
• Exact Mass: 1594.56
• IUPAC Name: 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine
• SMILES: C=Cc1ccc(Oc2ccc(C3(c4c(F)cccc4F)c4ccccc4-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc6c(c5)oc5cc(N(c7ccc(-c8cccc(-c9ccccc9)c8)cc7)c7ccc8c(c7)C(c7ccc(Oc9ccc(C=C)cc9)cc7)(c7c(F)cccc7F)c7ccccc7-8)ccc56)cc43)cc2)cc1
• InChI: InChI=1S/C114H74F4N2O3/c1-3-73-35-55-91(56-36-73)121-93-59-43-83(44-60-93)113(111-105(115)31-17-32-106(111)116)101-29-13-11-27-95(101)97-63-51-87(69-103(97)113)119(85-47-39-77(40-48-85)81-25-15-23-79(67-81)75-19-7-5-8-20-75)89-53-65-99-100-66-54-90(72-110(100)123-109(99)71-89)120(86-49-41-78(42-50-86)82-26-16-24-80(68-82)76-21-9-6-10-22-76)88-52-64-98-96-28-12-14-30-102(96)114(104(98)70-88,112-107(117)33-18-34-108(112)118)84-45-61-94(62-46-84)122-92-57-37-74(4-2)38-58-92/h3-72H,1-2H2
• InChIKey: WCNREWRVQMGOSK-UHFFFAOYSA-N
• XLogP: 31.35
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1595.85
LogP ≤ 5	31.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine?

The IUPAC name of 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine (CID 177262648) is 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine.

What is the SMILES notation for 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine?

The canonical SMILES for 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine is C=Cc1ccc(Oc2ccc(C3(c4c(F)cccc4F)c4ccccc4-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc6c(c5)oc5cc(N(c7ccc(-c8cccc(-c9ccccc9)c8)cc7)c7ccc8c(c7)C(c7ccc(Oc9ccc(C=C)cc9)cc7)(c7c(F)cccc7F)c7ccccc7-8)ccc56)cc43)cc2)cc1.

What is the InChIKey of 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine?

The InChIKey is WCNREWRVQMGOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H74F4N2O3/c1-3-73-35-55-91(56-36-73)121-93-59-43-83(44-60-93)113(111-105(115)31-17-32-106(111)116)101-29-13-11-27-95(101)97-63-51-87(69-103(97)113)119(85-47-39-77(40-48-85)81-25-15-23-79(67-81)75-19-7-5-8-20-75)89-53-65-99-100-66-54-90(72-110(100)123-109(99)71-89)120(86-49-41-78(42-50-86)82-26-16-24-80(68-82)76-21-9-6-10-22-76)88-52-64-98-96-28-12-14-30-102(96)114(104(98)70-88,112-107(117)33-18-34-108(112)118)84-45-61-94(62-46-84)122-92-57-37-74(4-2)38-58-92/h3-72H,1-2H2.

What are the key properties of 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine?

3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine has a molecular weight of 1595.85 g/mol, XLogP of 31.35, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,7-N-bis[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-3-N,7-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-3,7-diamine is sourced from PubChem (CID 177262648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).