20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C85H57B2N6S2+ — CID 164802405

About 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164802405) has the molecular formula C85H57B2N6S2+ and a molecular weight of 1248.19 g/mol. Its IUPAC name is 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164802405
• Molecular Formula: C85H57B2N6S2+
• Molecular Weight: 1248.19 g/mol
• Exact Mass: 1247.43
• IUPAC Name: 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2[nH]c3ccc(-c4c5c(cc6c4Sc4cc(N(c7ccccc7)c7ccccc7)cc7c4B6c4ccccc4N7c4ccccc4)B4c6ccccc6N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc(c64)S5)cc3[n+]2-c2ccccc2)cc1
• InChI: InChI=1S/C85H56B2N6S2/c1-9-29-57(30-10-1)85-88-72-50-49-58(51-75(72)93(85)65-43-23-8-24-44-65)80-83-70(86-68-45-25-27-47-73(68)91(63-39-19-6-20-40-63)76-52-66(54-78(94-83)81(76)86)89(59-31-11-2-12-32-59)60-33-13-3-14-34-60)56-71-84(80)95-79-55-67(90(61-35-15-4-16-36-61)62-37-17-5-18-38-62)53-77-82(79)87(71)69-46-26-28-48-74(69)92(77)64-41-21-7-22-42-64/h1-56H/p+1
• InChIKey: XSZSCWZRCLNGOU-UHFFFAOYSA-O
• XLogP: 18.25
• TPSA: 32.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.19
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164802405) is 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2[nH]c3ccc(-c4c5c(cc6c4Sc4cc(N(c7ccccc7)c7ccccc7)cc7c4B6c4ccccc4N7c4ccccc4)B4c6ccccc6N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc(c64)S5)cc3[n+]2-c2ccccc2)cc1.

What is the InChIKey of 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is XSZSCWZRCLNGOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C85H56B2N6S2/c1-9-29-57(30-10-1)85-88-72-50-49-58(51-75(72)93(85)65-43-23-8-24-44-65)80-83-70(86-68-45-25-27-47-73(68)91(63-39-19-6-20-40-63)76-52-66(54-78(94-83)81(76)86)89(59-31-11-2-12-32-59)60-33-13-3-14-34-60)56-71-84(80)95-79-55-67(90(61-35-15-4-16-36-61)62-37-17-5-18-38-62)53-77-82(79)87(71)69-46-26-28-48-74(69)92(77)64-41-21-7-22-42-64/h1-56H/p+1.

What are the key properties of 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1248.19 g/mol, XLogP of 18.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,3-diphenyl-1H-benzimidazol-3-ium-5-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164802405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).