1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite

C84H75BBrN12O9P — CID 157192651

IUPAC1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite
SMILESCC1(C)OB(c2cccc3c2nc(-c2ccncc2)n3-c2ccccc2)OC1(C)C.CCOP(OCC)OCC.O=[N+]([O-])c1ccccc1-c1cccc2c1nc(-c1ccncc1)n2-c1ccccc1.O=[N+]([O-])c1ccccc1Br.c1ccc(-n2c(-c3ccncc3)nc3c4c(ccc32)[nH]c2ccccc24)cc1
InChIInChI=1S/C24H24BN3O2.C24H16N4O2.C24H16N4.C6H4BrNO2.C6H15O3P/c1-23(2)24(3,4)30-25(29-23)19-11-8-12-20-21(19)27-22(17-13-15-26-16-14-17)28(20)18-9-6-5-7-10-18;29-28(30)21-11-5-4-9-19(21)20-10-6-12-22-23(20)26-24(17-13-15-25-16-14-17)27(22)18-7-2-1-3-8-18;1-2-6-17(7-3-1)28-21-11-10-20-22(18-8-4-5-9-19(18)26-20)23(21)27-24(28)16-12-14-25-15-13-16;7-5-3-1-2-4-6(5)8(9)10;1-4-7-10(8-5-2)9-6-3/h5-16H,1-4H3;1-16H;1-15,26H;1-4H;4-6H2,1-3H3
InChIKeyAPWPMPLTCBJGDF-UHFFFAOYSA-N
MW1518.29 g/mol
LogP20.45
Rot. Bonds16

About 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite

1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite (PubChem CID 157192651) has the molecular formula C84H75BBrN12O9P and a molecular weight of 1518.29 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite.

Molecular Properties

Compound Name1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite
PubChem CID157192651
Molecular FormulaC84H75BBrN12O9P
Molecular Weight1518.29 g/mol
Exact Mass1516.48
IUPAC Name1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite
SMILESCC1(C)OB(c2cccc3c2nc(-c2ccncc2)n3-c2ccccc2)OC1(C)C.CCOP(OCC)OCC.O=[N+]([O-])c1ccccc1-c1cccc2c1nc(-c1ccncc1)n2-c1ccccc1.O=[N+]([O-])c1ccccc1Br.c1ccc(-n2c(-c3ccncc3)nc3c4c(ccc32)[nH]c2ccccc24)cc1
InChIInChI=1S/C24H24BN3O2.C24H16N4O2.C24H16N4.C6H4BrNO2.C6H15O3P/c1-23(2)24(3,4)30-25(29-23)19-11-8-12-20-21(19)27-22(17-13-15-26-16-14-17)28(20)18-9-6-5-7-10-18;29-28(30)21-11-5-4-9-19(21)20-10-6-12-22-23(20)26-24(17-13-15-25-16-14-17)27(22)18-7-2-1-3-8-18;1-2-6-17(7-3-1)28-21-11-10-20-22(18-8-4-5-9-19(18)26-20)23(21)27-24(28)16-12-14-25-15-13-16;7-5-3-1-2-4-6(5)8(9)10;1-4-7-10(8-5-2)9-6-3/h5-16H,1-4H3;1-16H;1-15,26H;1-4H;4-6H2,1-3H3
InChIKeyAPWPMPLTCBJGDF-UHFFFAOYSA-N
XLogP20.45
TPSA240.35 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.29
LogP ≤ 520.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite?
The IUPAC name of 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite (CID 157192651) is 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite.
What is the SMILES notation for 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite?
The canonical SMILES for 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite is CC1(C)OB(c2cccc3c2nc(-c2ccncc2)n3-c2ccccc2)OC1(C)C.CCOP(OCC)OCC.O=[N+]([O-])c1ccccc1-c1cccc2c1nc(-c1ccncc1)n2-c1ccccc1.O=[N+]([O-])c1ccccc1Br.c1ccc(-n2c(-c3ccncc3)nc3c4c(ccc32)[nH]c2ccccc24)cc1.
What is the InChIKey of 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite?
The InChIKey is APWPMPLTCBJGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BN3O2.C24H16N4O2.C24H16N4.C6H4BrNO2.C6H15O3P/c1-23(2)24(3,4)30-25(29-23)19-11-8-12-20-21(19)27-22(17-13-15-26-16-14-17)28(20)18-9-6-5-7-10-18;29-28(30)21-11-5-4-9-19(21)20-10-6-12-22-23(20)26-24(17-13-15-25-16-14-17)27(22)18-7-2-1-3-8-18;1-2-6-17(7-3-1)28-21-11-10-20-22(18-8-4-5-9-19(18)26-20)23(21)27-24(28)16-12-14-25-15-13-16;7-5-3-1-2-4-6(5)8(9)10;1-4-7-10(8-5-2)9-6-3/h5-16H,1-4H3;1-16H;1-15,26H;1-4H;4-6H2,1-3H3.
What are the key properties of 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite?
1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite has a molecular weight of 1518.29 g/mol, XLogP of 20.45, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobenzene;4-(2-nitrophenyl)-1-phenyl-2-pyridin-4-ylbenzimidazole;3-phenyl-2-pyridin-4-yl-6H-imidazo[4,5-c]carbazole;1-phenyl-2-pyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;triethyl phosphite is sourced from PubChem (CID 157192651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).