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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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

C95H72B2BrCl7N8O6 — CID 158882750

About 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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

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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 (PubChem CID 158882750) has the molecular formula C95H72B2BrCl7N8O6 and a molecular weight of 1771.37 g/mol. Its IUPAC name is 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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.

Molecular Properties

• Compound Name: 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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
• PubChem CID: 158882750
• Molecular Formula: C95H72B2BrCl7N8O6
• Molecular Weight: 1771.37 g/mol
• Exact Mass: 1766.28
• IUPAC Name: 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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
• SMILES: CC1(C)OB(c2ccc3c4ccccc4n4c5ccccc5nc4c3c2)OC1(C)C.Clc1ccc(-c2ccccc2Cl)c(-c2nc3ccccc3[nH]2)c1.Clc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.Nc1ccccc1N.O=Cc1cc(Cl)ccc1-c1ccccc1Cl.O=Cc1cc(Cl)ccc1Br.OB(O)c1ccccc1Cl
• InChI: InChI=1S/C25H23BN2O2.C19H12Cl2N2.C19H11ClN2.C13H8Cl2O.C7H4BrClO.C6H6BClO2.C6H8N2/c1-24(2)25(3,4)30-26(29-24)16-13-14-17-18-9-5-7-11-21(18)28-22-12-8-6-10-20(22)27-23(28)19(17)15-16;20-12-9-10-13(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;8-7-2-1-6(9)3-5(7)4-10;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8/h5-15H,1-4H3;1-11H,(H,22,23);1-11H;1-8H;1-4H;1-4,9-10H;1-4H,7-8H2
• InChIKey: JDFRMRQNLIDNIJ-UHFFFAOYSA-N
• XLogP: 25.00
• TPSA: 208.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.37
LogP ≤ 5	25.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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?

The IUPAC name of 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 (CID 158882750) is 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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.

What is the SMILES notation for 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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?

The canonical SMILES for 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 is CC1(C)OB(c2ccc3c4ccccc4n4c5ccccc5nc4c3c2)OC1(C)C.Clc1ccc(-c2ccccc2Cl)c(-c2nc3ccccc3[nH]2)c1.Clc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.Nc1ccccc1N.O=Cc1cc(Cl)ccc1-c1ccccc1Cl.O=Cc1cc(Cl)ccc1Br.OB(O)c1ccccc1Cl.

What is the InChIKey of 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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?

The InChIKey is JDFRMRQNLIDNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BN2O2.C19H12Cl2N2.C19H11ClN2.C13H8Cl2O.C7H4BrClO.C6H6BClO2.C6H8N2/c1-24(2)25(3,4)30-26(29-24)16-13-14-17-18-9-5-7-11-21(18)28-22-12-8-6-10-20(22)27-23(28)19(17)15-16;20-12-9-10-13(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;8-7-2-1-6(9)3-5(7)4-10;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8/h5-15H,1-4H3;1-11H,(H,22,23);1-11H;1-8H;1-4H;1-4,9-10H;1-4H,7-8H2.

What are the key properties of 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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?

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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 has a molecular weight of 1771.37 g/mol, XLogP of 25.00, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 is sourced from PubChem (CID 158882750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).