benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C115H82B2BrCl7N8O6 — CID 158285302

About benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 158285302) has the molecular formula C115H82B2BrCl7N8O6 and a molecular weight of 2021.67 g/mol. Its IUPAC name is benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 158285302
• Molecular Formula: C115H82B2BrCl7N8O6
• Molecular Weight: 2021.67 g/mol
• Exact Mass: 2016.35
• IUPAC Name: benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• SMILES: CC1(C)OB(c2ccc3c4c5ccccc5ccc4c4nc5ccccc5n4c3c2)OC1(C)C.Clc1ccc(-c2c(-c3nc4ccccc4[nH]3)ccc3ccccc23)c(Cl)c1.Clc1ccc2c3c4ccccc4ccc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1ccc2ccccc2c1-c1ccc(Cl)cc1Cl.O=Cc1ccc2ccccc2c1Br.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)19-14-16-21-25(17-19)32-24-12-8-7-11-23(24)31-27(32)22-15-13-18-9-5-6-10-20(18)26(21)22;24-15-10-12-17(19(25)13-15)22-16-6-2-1-5-14(16)9-11-18(22)23-26-20-7-3-4-8-21(20)27-23;24-15-10-12-17-21(13-15)26-20-8-4-3-7-19(20)25-23(26)18-11-9-14-5-1-2-6-16(14)22(17)18;18-13-7-8-15(16(19)9-13)17-12(10-20)6-5-11-3-1-2-4-14(11)17;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11;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: GKRZXAQOEDWFAW-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 158285302) is benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

What is the SMILES notation for benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is CC1(C)OB(c2ccc3c4c5ccccc5ccc4c4nc5ccccc5n4c3c2)OC1(C)C.Clc1ccc(-c2c(-c3nc4ccccc4[nH]3)ccc3ccccc23)c(Cl)c1.Clc1ccc2c3c4ccccc4ccc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1ccc2ccccc2c1-c1ccc(Cl)cc1Cl.O=Cc1ccc2ccccc2c1Br.OB(O)c1ccc(Cl)cc1Cl.

What is the InChIKey of benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The InChIKey is GKRZXAQOEDWFAW-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)19-14-16-21-25(17-19)32-24-12-8-7-11-23(24)31-27(32)22-15-13-18-9-5-6-10-20(18)26(21)22;24-15-10-12-17(19(25)13-15)22-16-6-2-1-5-14(16)9-11-18(22)23-26-20-7-3-4-8-21(20)27-23;24-15-10-12-17-21(13-15)26-20-8-4-3-7-19(20)25-23(26)18-11-9-14-5-1-2-6-16(14)22(17)18;18-13-7-8-15(16(19)9-13)17-12(10-20)6-5-11-3-1-2-4-14(11)17;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11;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;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-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;1-bromonaphthalene-2-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 158285302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).