benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium

C101H70BBrCl8N8O5P+ — CID 157397270

IUPACbenzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium
SMILESClc1ccc(-c2nc3ccccc3[nH]2)c(-c2ccccc2Cl)c1.Clc1ccc2c(c1)c1ccccc1n1c3ccccc3nc21.Clc1ccc2c(c1)c1ccccc1n1c3ccccc3nc21.Nc1ccccc1N.O=Cc1ccc(Cl)cc1-c1ccccc1Cl.O=Cc1ccc(Cl)cc1Br.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl
InChIInChI=1S/C19H12Cl2N2.2C19H11ClN2.C13H8Cl2O.C12H10OP.C7H4BrClO.C6H6BClO2.C6H8N2/c20-12-9-10-14(15(11-12)13-5-1-2-6-16(13)21)19-22-17-7-3-4-8-18(17)23-19;2*20-12-9-10-14-15(11-12)13-5-1-3-7-17(13)22-18-8-4-2-6-16(18)21-19(14)22;14-10-6-5-9(8-16)12(7-10)11-3-1-2-4-13(11)15;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7-3-6(9)2-1-5(7)4-10;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8/h1-11H,(H,22,23);2*1-11H;1-8H;1-10H;1-4H;1-4,9-10H;1-4H,7-8H2/q;;;;+1;;;
InChIKeyXVJDXAXLVSJKOE-UHFFFAOYSA-N
MW1881.04 g/mol
LogP27.82
Rot. Bonds8

About benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium

benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium (PubChem CID 157397270) has the molecular formula C101H70BBrCl8N8O5P+ and a molecular weight of 1881.04 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium.

Molecular Properties

Compound Namebenzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium
PubChem CID157397270
Molecular FormulaC101H70BBrCl8N8O5P+
Molecular Weight1881.04 g/mol
Exact Mass1875.20
IUPAC Namebenzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium
SMILESClc1ccc(-c2nc3ccccc3[nH]2)c(-c2ccccc2Cl)c1.Clc1ccc2c(c1)c1ccccc1n1c3ccccc3nc21.Clc1ccc2c(c1)c1ccccc1n1c3ccccc3nc21.Nc1ccccc1N.O=Cc1ccc(Cl)cc1-c1ccccc1Cl.O=Cc1ccc(Cl)cc1Br.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl
InChIInChI=1S/C19H12Cl2N2.2C19H11ClN2.C13H8Cl2O.C12H10OP.C7H4BrClO.C6H6BClO2.C6H8N2/c20-12-9-10-14(15(11-12)13-5-1-2-6-16(13)21)19-22-17-7-3-4-8-18(17)23-19;2*20-12-9-10-14-15(11-12)13-5-1-3-7-17(13)22-18-8-4-2-6-16(18)21-19(14)22;14-10-6-5-9(8-16)12(7-10)11-3-1-2-4-13(11)15;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7-3-6(9)2-1-5(7)4-10;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8/h1-11H,(H,22,23);2*1-11H;1-8H;1-10H;1-4H;1-4,9-10H;1-4H,7-8H2/q;;;;+1;;;
InChIKeyXVJDXAXLVSJKOE-UHFFFAOYSA-N
XLogP27.82
TPSA206.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.04
LogP ≤ 527.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium?
The IUPAC name of benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium (CID 157397270) is benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium.
What is the SMILES notation for benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium?
The canonical SMILES for benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium is Clc1ccc(-c2nc3ccccc3[nH]2)c(-c2ccccc2Cl)c1.Clc1ccc2c(c1)c1ccccc1n1c3ccccc3nc21.Clc1ccc2c(c1)c1ccccc1n1c3ccccc3nc21.Nc1ccccc1N.O=Cc1ccc(Cl)cc1-c1ccccc1Cl.O=Cc1ccc(Cl)cc1Br.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl.
What is the InChIKey of benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium?
The InChIKey is XVJDXAXLVSJKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2.2C19H11ClN2.C13H8Cl2O.C12H10OP.C7H4BrClO.C6H6BClO2.C6H8N2/c20-12-9-10-14(15(11-12)13-5-1-2-6-16(13)21)19-22-17-7-3-4-8-18(17)23-19;2*20-12-9-10-14-15(11-12)13-5-1-3-7-17(13)22-18-8-4-2-6-16(18)21-19(14)22;14-10-6-5-9(8-16)12(7-10)11-3-1-2-4-13(11)15;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7-3-6(9)2-1-5(7)4-10;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8/h1-11H,(H,22,23);2*1-11H;1-8H;1-10H;1-4H;1-4,9-10H;1-4H,7-8H2/q;;;;+1;;;.
What are the key properties of benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium?
benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium has a molecular weight of 1881.04 g/mol, XLogP of 27.82, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;2-bromo-4-chlorobenzaldehyde;4-chloro-2-(2-chlorophenyl)benzaldehyde;2-[4-chloro-2-(2-chlorophenyl)phenyl]-1H-benzimidazole;bis(5-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;oxo(diphenyl)phosphanium is sourced from PubChem (CID 157397270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).