benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C110H77B2Cl8N13O6 — CID 158125322

About benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 158125322) has the molecular formula C110H77B2Cl8N13O6 and a molecular weight of 1982.16 g/mol. Its IUPAC name is benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 158125322
• Molecular Formula: C110H77B2Cl8N13O6
• Molecular Weight: 1982.16 g/mol
• Exact Mass: 1977.38
• IUPAC Name: benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• SMILES: CC1(C)OB(c2cc3c4ncccc4n4c5ccccc5nc4c3c3ccccc23)OC1(C)C.Clc1cc2c3ncccc3n3c4ccccc4nc3c2c2ccccc12.Clc1cccnc1-c1cc(Cl)c2ccccc2c1-c1nc2ccccc2[nH]1.Clc1cccnc1Cl.Nc1ccccc1N.O=Cc1c(-c2ncccc2Cl)cc(Cl)c2ccccc12.O=Cc1c(B(O)O)cc(Cl)c2ccccc12
• InChI: InChI=1S/C28H24BN3O2.C22H13Cl2N3.C22H12ClN3.C16H9Cl2NO.C11H8BClO3.C6H8N2.C5H3Cl2N/c1-27(2)28(3,4)34-29(33-27)20-16-19-24(18-11-6-5-10-17(18)20)26-31-21-12-7-8-13-22(21)32(26)23-14-9-15-30-25(19)23;23-16-8-5-11-25-21(16)15-12-17(24)13-6-1-2-7-14(13)20(15)22-26-18-9-3-4-10-19(18)27-22;23-16-12-15-20(14-7-2-1-6-13(14)16)22-25-17-8-3-4-9-18(17)26(22)19-10-5-11-24-21(15)19;17-14-6-3-7-19-16(14)12-8-15(18)11-5-2-1-4-10(11)13(12)9-20;13-11-5-10(12(15)16)9(6-14)7-3-1-2-4-8(7)11;7-5-3-1-2-4-6(5)8;6-4-2-1-3-8-5(4)7/h5-16H,1-4H3;1-12H,(H,26,27);1-12H;1-9H;1-6,15-16H;1-4H,7-8H2;1-3H
• InChIKey: FSCCGPLQFBHMRC-UHFFFAOYSA-N
• XLogP: 27.63
• TPSA: 272.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.16
LogP ≤ 5	27.63
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;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 158125322) is benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]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;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is CC1(C)OB(c2cc3c4ncccc4n4c5ccccc5nc4c3c3ccccc23)OC1(C)C.Clc1cc2c3ncccc3n3c4ccccc4nc3c2c2ccccc12.Clc1cccnc1-c1cc(Cl)c2ccccc2c1-c1nc2ccccc2[nH]1.Clc1cccnc1Cl.Nc1ccccc1N.O=Cc1c(-c2ncccc2Cl)cc(Cl)c2ccccc12.O=Cc1c(B(O)O)cc(Cl)c2ccccc12.

What is the InChIKey of benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The InChIKey is FSCCGPLQFBHMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BN3O2.C22H13Cl2N3.C22H12ClN3.C16H9Cl2NO.C11H8BClO3.C6H8N2.C5H3Cl2N/c1-27(2)28(3,4)34-29(33-27)20-16-19-24(18-11-6-5-10-17(18)20)26-31-21-12-7-8-13-22(21)32(26)23-14-9-15-30-25(19)23;23-16-8-5-11-25-21(16)15-12-17(24)13-6-1-2-7-14(13)20(15)22-26-18-9-3-4-10-19(18)27-22;23-16-12-15-20(14-7-2-1-6-13(14)16)22-25-17-8-3-4-9-18(17)26(22)19-10-5-11-24-21(15)19;17-14-6-3-7-19-16(14)12-8-15(18)11-5-2-1-4-10(11)13(12)9-20;13-11-5-10(12(15)16)9(6-14)7-3-1-2-4-8(7)11;7-5-3-1-2-4-6(5)8;6-4-2-1-3-8-5(4)7/h5-16H,1-4H3;1-12H,(H,26,27);1-12H;1-9H;1-6,15-16H;1-4H,7-8H2;1-3H.

What are the key properties of benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

benzene-1,2-diamine;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 1982.16 g/mol, XLogP of 27.63, 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;4-chloro-2-(3-chloro-2-pyridinyl)naphthalene-1-carbaldehyde;2-[4-chloro-2-(3-chloro-2-pyridinyl)naphthalen-1-yl]-1H-benzimidazole;(4-chloro-1-formylnaphthalen-2-yl)boronic acid;19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,3-dichloropyridine;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 158125322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).