benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C115H82B2BrCl7N8O6 — CID 158445378

About benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 158445378) has the molecular formula C115H82B2BrCl7N8O6 and a molecular weight of 2021.67 g/mol. Its IUPAC name is benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• PubChem CID: 158445378
• Molecular Formula: C115H82B2BrCl7N8O6
• Molecular Weight: 2021.67 g/mol
• Exact Mass: 2016.35
• IUPAC Name: benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• SMILES: CC1(C)OB(c2ccc3c4cc5ccccc5cc4c4nc5ccccc5n4c3c2)OC1(C)C.Clc1ccc(-c2cc3ccccc3cc2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3cc4ccccc4cc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1cc2ccccc2cc1-c1ccc(Cl)cc1Cl.O=Cc1cc2ccccc2cc1Br.OB(O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H25BN2O2.C23H14Cl2N2.C23H13ClN2.C17H10Cl2O.C11H7BrO.C6H5BCl2O2.C6H8N2/c1-28(2)29(3,4)34-30(33-28)20-13-14-21-22-15-18-9-5-6-10-19(18)16-23(22)27-31-24-11-7-8-12-25(24)32(27)26(21)17-20;24-16-9-10-17(20(25)13-16)18-11-14-5-1-2-6-15(14)12-19(18)23-26-21-7-3-4-8-22(21)27-23;24-16-9-10-17-18-11-14-5-1-2-6-15(14)12-19(18)23-25-20-7-3-4-8-21(20)26(23)22(17)13-16;18-14-5-6-15(17(19)9-14)16-8-12-4-2-1-3-11(12)7-13(16)10-20;12-11-6-9-4-2-1-3-8(9)5-10(11)7-13;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-1-2-4-6(5)8/h5-17H,1-4H3;1-13H,(H,26,27);1-13H;1-10H;1-7H;1-3,10-11H;1-4H,7-8H2
• InChIKey: HDICHLITDLXAHG-UHFFFAOYSA-N
• XLogP: 30.77
• TPSA: 208.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.67
LogP ≤ 5	30.77
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_2', '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;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The IUPAC name of benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 158445378) is benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

What is the SMILES notation for benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The canonical SMILES for benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is CC1(C)OB(c2ccc3c4cc5ccccc5cc4c4nc5ccccc5n4c3c2)OC1(C)C.Clc1ccc(-c2cc3ccccc3cc2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3cc4ccccc4cc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1cc2ccccc2cc1-c1ccc(Cl)cc1Cl.O=Cc1cc2ccccc2cc1Br.OB(O)c1ccc(Cl)cc1Cl.

What is the InChIKey of benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The InChIKey is HDICHLITDLXAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BN2O2.C23H14Cl2N2.C23H13ClN2.C17H10Cl2O.C11H7BrO.C6H5BCl2O2.C6H8N2/c1-28(2)29(3,4)34-30(33-28)20-13-14-21-22-15-18-9-5-6-10-19(18)16-23(22)27-31-24-11-7-8-12-25(24)32(27)26(21)17-20;24-16-9-10-17(20(25)13-16)18-11-14-5-1-2-6-15(14)12-19(18)23-26-21-7-3-4-8-22(21)27-23;24-16-9-10-17-18-11-14-5-1-2-6-15(14)12-19(18)23-25-20-7-3-4-8-21(20)26(23)22(17)13-16;18-14-5-6-15(17(19)9-14)16-8-12-4-2-1-3-11(12)7-13(16)10-20;12-11-6-9-4-2-1-3-8(9)5-10(11)7-13;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-1-2-4-6(5)8/h5-17H,1-4H3;1-13H,(H,26,27);1-13H;1-10H;1-7H;1-3,10-11H;1-4H,7-8H2.

What are the key properties of benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

benzene-1,2-diamine;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 2021.67 g/mol, XLogP of 30.77, 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;3-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;(2,4-dichlorophenyl)boronic acid;3-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[3-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 158445378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).