benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C90H67B2BrCl7N13O6 — CID 160590574

About benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 160590574) has the molecular formula C90H67B2BrCl7N13O6 and a molecular weight of 1776.31 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 160590574
• Molecular Formula: C90H67B2BrCl7N13O6
• Molecular Weight: 1776.31 g/mol
• Exact Mass: 1771.25
• IUPAC Name: benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: CC1(C)OB(c2ccc3c(c2)c2ncccc2n2c4ccccc4nc32)OC1(C)C.Clc1ccc(-c2nc3ccccc3[nH]2)c(-c2ncccc2Cl)c1.Clc1ccc2c(c1)c1ncccc1n1c3ccccc3nc21.Clc1cccnc1Br.Nc1ccccc1N.O=Cc1ccc(Cl)cc1-c1ncccc1Cl.O=Cc1ccc(Cl)cc1B(O)O
• InChI: InChI=1S/C24H22BN3O2.C18H11Cl2N3.C18H10ClN3.C12H7Cl2NO.C7H6BClO3.C6H8N2.C5H3BrClN/c1-23(2)24(3,4)30-25(29-23)15-11-12-16-17(14-15)21-20(10-7-13-26-21)28-19-9-6-5-8-18(19)27-22(16)28;19-11-7-8-12(13(10-11)17-14(20)4-3-9-21-17)18-22-15-5-1-2-6-16(15)23-18;19-11-7-8-12-13(10-11)17-16(6-3-9-20-17)22-15-5-2-1-4-14(15)21-18(12)22;13-9-4-3-8(7-16)10(6-9)12-11(14)2-1-5-15-12;9-6-2-1-5(4-10)7(3-6)8(11)12;7-5-3-1-2-4-6(5)8;6-5-4(7)2-1-3-8-5/h5-14H,1-4H3;1-10H,(H,22,23);1-10H;1-7H;1-4,11-12H;1-4H,7-8H2;1-3H
• InChIKey: RCYMBLMWLALZRV-UHFFFAOYSA-N
• XLogP: 21.98
• TPSA: 272.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.31
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 160590574) is benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is CC1(C)OB(c2ccc3c(c2)c2ncccc2n2c4ccccc4nc32)OC1(C)C.Clc1ccc(-c2nc3ccccc3[nH]2)c(-c2ncccc2Cl)c1.Clc1ccc2c(c1)c1ncccc1n1c3ccccc3nc21.Clc1cccnc1Br.Nc1ccccc1N.O=Cc1ccc(Cl)cc1-c1ncccc1Cl.O=Cc1ccc(Cl)cc1B(O)O.

What is the InChIKey of benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is RCYMBLMWLALZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BN3O2.C18H11Cl2N3.C18H10ClN3.C12H7Cl2NO.C7H6BClO3.C6H8N2.C5H3BrClN/c1-23(2)24(3,4)30-25(29-23)15-11-12-16-17(14-15)21-20(10-7-13-26-21)28-19-9-6-5-8-18(19)27-22(16)28;19-11-7-8-12(13(10-11)17-14(20)4-3-9-21-17)18-22-15-5-1-2-6-16(15)23-18;19-11-7-8-12-13(10-11)17-16(6-3-9-20-17)22-15-5-2-1-4-14(15)21-18(12)22;13-9-4-3-8(7-16)10(6-9)12-11(14)2-1-5-15-12;9-6-2-1-5(4-10)7(3-6)8(11)12;7-5-3-1-2-4-6(5)8;6-5-4(7)2-1-3-8-5/h5-14H,1-4H3;1-10H,(H,22,23);1-10H;1-7H;1-4,11-12H;1-4H,7-8H2;1-3H.

What are the key properties of benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 1776.31 g/mol, XLogP of 21.98, 7 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-diamine;2-bromo-3-chloropyridine;4-chloro-2-(3-chloro-2-pyridinyl)benzaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)phenyl]-1H-benzimidazole;(5-chloro-2-formylphenyl)boronic acid;5-chloro-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 160590574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).