4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile

C103H56BBrF8N10O2 — CID 157379923

About 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile

4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile (PubChem CID 157379923) has the molecular formula C103H56BBrF8N10O2 and a molecular weight of 1708.35 g/mol. Its IUPAC name is 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile.

Molecular Properties

• Compound Name: 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile
• PubChem CID: 157379923
• Molecular Formula: C103H56BBrF8N10O2
• Molecular Weight: 1708.35 g/mol
• Exact Mass: 1706.37
• IUPAC Name: 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile
• SMILES: N#Cc1c(F)c(F)c(Br)c(F)c1F.N#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)cc1.N#Cc1ccc(-c2c(F)c(F)c(C#N)c(F)c2F)cc1.N#Cc1ccc(B(O)O)cc1.c1ccc2c(c1)Cc1ccccc1-2
• InChI: InChI=1S/C62H36N6.C14H4F4N2.C13H10.C7H6BNO2.C7BrF4N/c63-37-39-33-35-40(36-34-39)58-61(67-54-29-13-5-21-45(54)46-22-6-14-30-55(46)67)59(65-50-25-9-1-17-41(50)42-18-2-10-26-51(42)65)49(38-64)60(66-52-27-11-3-19-43(52)44-20-4-12-28-53(44)66)62(58)68-56-31-15-7-23-47(56)48-24-8-16-32-57(48)68;15-11-9(6-20)12(16)14(18)10(13(11)17)8-3-1-7(5-19)2-4-8;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;9-5-6-1-3-7(4-2-6)8(10)11;8-3-6(11)4(9)2(1-13)5(10)7(3)12/h1-36H;1-4H;1-8H,9H2;1-4,10-11H
• InChIKey: BKTKFSYZZBSSDA-UHFFFAOYSA-N
• XLogP: 24.51
• TPSA: 202.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.35
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile?

The IUPAC name of 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile (CID 157379923) is 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile.

What is the SMILES notation for 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile?

The canonical SMILES for 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile is N#Cc1c(F)c(F)c(Br)c(F)c1F.N#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)cc1.N#Cc1ccc(-c2c(F)c(F)c(C#N)c(F)c2F)cc1.N#Cc1ccc(B(O)O)cc1.c1ccc2c(c1)Cc1ccccc1-2.

What is the InChIKey of 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile?

The InChIKey is BKTKFSYZZBSSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6.C14H4F4N2.C13H10.C7H6BNO2.C7BrF4N/c63-37-39-33-35-40(36-34-39)58-61(67-54-29-13-5-21-45(54)46-22-6-14-30-55(46)67)59(65-50-25-9-1-17-41(50)42-18-2-10-26-51(42)65)49(38-64)60(66-52-27-11-3-19-43(52)44-20-4-12-28-53(44)66)62(58)68-56-31-15-7-23-47(56)48-24-8-16-32-57(48)68;15-11-9(6-20)12(16)14(18)10(13(11)17)8-3-1-7(5-19)2-4-8;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;9-5-6-1-3-7(4-2-6)8(10)11;8-3-6(11)4(9)2(1-13)5(10)7(3)12/h1-36H;1-4H;1-8H,9H2;1-4,10-11H;.

What are the key properties of 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile?

4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile has a molecular weight of 1708.35 g/mol, XLogP of 24.51, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile is sourced from PubChem (CID 157379923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).