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

C126H76F12N4O3 — CID 172547057

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

3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine (PubChem CID 172547057) has the molecular formula C126H76F12N4O3 and a molecular weight of 1921.99 g/mol. Its IUPAC name is 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine.

Molecular Properties

• Compound Name: 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine
• PubChem CID: 172547057
• Molecular Formula: C126H76F12N4O3
• Molecular Weight: 1921.99 g/mol
• Exact Mass: 1920.57
• IUPAC Name: 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine
• SMILES: C=Cc1ccc(Oc2ccc(C3(c4c(F)cc(F)c(F)c4F)c4ccccc4-c4ccc(N(c5ccc(F)cc5)c5ccc(-c6ccc(N(c7ccc(F)cc7)c7ccc8c(c7)oc7cc(N(c9ccc(F)cc9)c9ccc(-c%10ccc(N(c%11ccc(F)cc%11)c%11ccc%12c(c%11)C(c%11ccc(Oc%13ccc(C=C)cc%13)cc%11)(c%11c(F)cc(F)c(F)c%11F)c%11ccccc%11-%12)cc%10)cc9)ccc78)cc6)cc5)cc43)cc2)cc1
• InChI: InChI=1S/C126H76F12N4O3/c1-3-75-13-57-99(58-14-75)143-101-61-25-81(26-62-101)125(119-113(131)73-115(133)121(135)123(119)137)109-11-7-5-9-103(109)105-65-53-95(69-111(105)125)139(91-45-29-83(127)30-46-91)87-37-17-77(18-38-87)79-21-41-89(42-22-79)141(93-49-33-85(129)34-50-93)97-55-67-107-108-68-56-98(72-118(108)145-117(107)71-97)142(94-51-35-86(130)36-52-94)90-43-23-80(24-44-90)78-19-39-88(40-20-78)140(92-47-31-84(128)32-48-92)96-54-66-106-104-10-6-8-12-110(104)126(112(106)70-96,120-114(132)74-116(134)122(136)124(120)138)82-27-63-102(64-28-82)144-100-59-15-76(4-2)16-60-100/h3-74H,1-2H2
• InChIKey: AIYQQSLTHDQROI-UHFFFAOYSA-N
• XLogP: 36.07
• TPSA: 44.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1921.99
LogP ≤ 5	36.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine (CID 172547057) is 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine.

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

The canonical SMILES for 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine is C=Cc1ccc(Oc2ccc(C3(c4c(F)cc(F)c(F)c4F)c4ccccc4-c4ccc(N(c5ccc(F)cc5)c5ccc(-c6ccc(N(c7ccc(F)cc7)c7ccc8c(c7)oc7cc(N(c9ccc(F)cc9)c9ccc(-c%10ccc(N(c%11ccc(F)cc%11)c%11ccc%12c(c%11)C(c%11ccc(Oc%13ccc(C=C)cc%13)cc%11)(c%11c(F)cc(F)c(F)c%11F)c%11ccccc%11-%12)cc%10)cc9)ccc78)cc6)cc5)cc43)cc2)cc1.

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

The InChIKey is AIYQQSLTHDQROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H76F12N4O3/c1-3-75-13-57-99(58-14-75)143-101-61-25-81(26-62-101)125(119-113(131)73-115(133)121(135)123(119)137)109-11-7-5-9-103(109)105-65-53-95(69-111(105)125)139(91-45-29-83(127)30-46-91)87-37-17-77(18-38-87)79-21-41-89(42-22-79)141(93-49-33-85(129)34-50-93)97-55-67-107-108-68-56-98(72-118(108)145-117(107)71-97)142(94-51-35-86(130)36-52-94)90-43-23-80(24-44-90)78-19-39-88(40-20-78)140(92-47-31-84(128)32-48-92)96-54-66-106-104-10-6-8-12-110(104)126(112(106)70-96,120-114(132)74-116(134)122(136)124(120)138)82-27-63-102(64-28-82)144-100-59-15-76(4-2)16-60-100/h3-74H,1-2H2.

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

3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine has a molecular weight of 1921.99 g/mol, XLogP of 36.07, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine is sourced from PubChem (CID 172547057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).