lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide

C93H70BBrCl7LiN8O6P2+2 — CID 158338772

IUPAClithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide
SMILESC[P+](=O)c1ccccc1.Clc1ccc(-c2ccccc2Cl)c(-c2nc3ccccc3[nH]2)c1.Clc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.Nc1ccccc1N.O=Cc1cc(Cl)ccc1-c1ccccc1Cl.O=Cc1cc(Cl)ccc1Br.O=[P+](c1ccccc1)c1cccnc1.OB(O)c1ccccc1Cl.[Li+].[c-]1cccnc1
InChIInChI=1S/C19H12Cl2N2.C19H11ClN2.C13H8Cl2O.C11H9NOP.C7H4BrClO.C7H8OP.C6H6BClO2.C6H8N2.C5H4N.Li/c20-12-9-10-13(14-5-1-2-6-16(14)21)15(11-12)19-22-17-7-3-4-8-18(17)23-19;20-12-9-10-13-14-5-1-3-7-17(14)22-18-8-4-2-6-16(18)21-19(22)15(13)11-12;14-10-5-6-11(9(7-10)8-16)12-3-1-2-4-13(12)15;13-14(10-5-2-1-3-6-10)11-7-4-8-12-9-11;8-7-2-1-6(9)3-5(7)4-10;1-9(8)7-5-3-2-4-6-7;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8;1-2-4-6-5-3-1;/h1-11H,(H,22,23);1-11H;1-8H;1-9H;1-4H;2-6H,1H3;1-4,9-10H;1-4H,7-8H2;1-2,4-5H;/q;;;+1;;+1;;;-1;+1
InChIKeyJGFHJIOLBDOAKF-UHFFFAOYSA-N
MW1803.41 g/mol
LogP21.42
Rot. Bonds9

About lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide

lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide (PubChem CID 158338772) has the molecular formula C93H70BBrCl7LiN8O6P2+2 and a molecular weight of 1803.41 g/mol. Its IUPAC name is lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide.

Molecular Properties

Compound Namelithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide
PubChem CID158338772
Molecular FormulaC93H70BBrCl7LiN8O6P2+2
Molecular Weight1803.41 g/mol
Exact Mass1798.21
IUPAC Namelithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide
SMILESC[P+](=O)c1ccccc1.Clc1ccc(-c2ccccc2Cl)c(-c2nc3ccccc3[nH]2)c1.Clc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.Nc1ccccc1N.O=Cc1cc(Cl)ccc1-c1ccccc1Cl.O=Cc1cc(Cl)ccc1Br.O=[P+](c1ccccc1)c1cccnc1.OB(O)c1ccccc1Cl.[Li+].[c-]1cccnc1
InChIInChI=1S/C19H12Cl2N2.C19H11ClN2.C13H8Cl2O.C11H9NOP.C7H4BrClO.C7H8OP.C6H6BClO2.C6H8N2.C5H4N.Li/c20-12-9-10-13(14-5-1-2-6-16(14)21)15(11-12)19-22-17-7-3-4-8-18(17)23-19;20-12-9-10-13-14-5-1-3-7-17(14)22-18-8-4-2-6-16(18)21-19(22)15(13)11-12;14-10-5-6-11(9(7-10)8-16)12-3-1-2-4-13(12)15;13-14(10-5-2-1-3-6-10)11-7-4-8-12-9-11;8-7-2-1-6(9)3-5(7)4-10;1-9(8)7-5-3-2-4-6-7;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8;1-2-4-6-5-3-1;/h1-11H,(H,22,23);1-11H;1-8H;1-9H;1-4H;2-6H,1H3;1-4,9-10H;1-4H,7-8H2;1-2,4-5H;/q;;;+1;;+1;;;-1;+1
InChIKeyJGFHJIOLBDOAKF-UHFFFAOYSA-N
XLogP21.42
TPSA232.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001803.41
LogP ≤ 521.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide?
The IUPAC name of lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide (CID 158338772) is lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide.
What is the SMILES notation for lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide?
The canonical SMILES for lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide is C[P+](=O)c1ccccc1.Clc1ccc(-c2ccccc2Cl)c(-c2nc3ccccc3[nH]2)c1.Clc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.Nc1ccccc1N.O=Cc1cc(Cl)ccc1-c1ccccc1Cl.O=Cc1cc(Cl)ccc1Br.O=[P+](c1ccccc1)c1cccnc1.OB(O)c1ccccc1Cl.[Li+].[c-]1cccnc1.
What is the InChIKey of lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide?
The InChIKey is JGFHJIOLBDOAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2.C19H11ClN2.C13H8Cl2O.C11H9NOP.C7H4BrClO.C7H8OP.C6H6BClO2.C6H8N2.C5H4N.Li/c20-12-9-10-13(14-5-1-2-6-16(14)21)15(11-12)19-22-17-7-3-4-8-18(17)23-19;20-12-9-10-13-14-5-1-3-7-17(14)22-18-8-4-2-6-16(18)21-19(22)15(13)11-12;14-10-5-6-11(9(7-10)8-16)12-3-1-2-4-13(12)15;13-14(10-5-2-1-3-6-10)11-7-4-8-12-9-11;8-7-2-1-6(9)3-5(7)4-10;1-9(8)7-5-3-2-4-6-7;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8;1-2-4-6-5-3-1;/h1-11H,(H,22,23);1-11H;1-8H;1-9H;1-4H;2-6H,1H3;1-4,9-10H;1-4H,7-8H2;1-2,4-5H;/q;;;+1;;+1;;;-1;+1.
What are the key properties of lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide?
lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide has a molecular weight of 1803.41 g/mol, XLogP of 21.42, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzene-1,2-diamine;2-bromo-5-chlorobenzaldehyde;5-chloro-2-(2-chlorophenyl)benzaldehyde;2-[5-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;4-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(2-chlorophenyl)boronic acid;methyl-oxo-phenylphosphanium;oxo-phenyl-pyridin-3-ylphosphanium;3H-pyridin-3-ide is sourced from PubChem (CID 158338772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).