20-(2,6-diphenylphenyl)-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

C84H56B2N4S2 — CID 164802447

About 20-(2,6-diphenylphenyl)-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-(2,6-diphenylphenyl)-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 164802447) has the molecular formula C84H56B2N4S2 and a molecular weight of 1207.16 g/mol. Its IUPAC name is 20-(2,6-diphenylphenyl)-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-(2,6-diphenylphenyl)-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: 164802447
• Molecular Formula: C84H56B2N4S2
• Molecular Weight: 1207.16 g/mol
• Exact Mass: 1206.41
• IUPAC Name: 20-(2,6-diphenylphenyl)-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(-c2cccc(-c3ccccc3)c2-c2c3c(cc4c2Sc2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2ccccc2N5c2ccccc2)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)S3)cc1
• InChI: InChI=1S/C84H56B2N4S2/c1-9-30-57(31-10-1)67-46-29-47-68(58-32-11-2-12-33-58)79(67)80-83-71(85-69-48-25-27-50-73(69)89(63-42-21-7-22-43-63)75-52-65(54-77(91-83)81(75)85)87(59-34-13-3-14-35-59)60-36-15-4-16-37-60)56-72-84(80)92-78-55-66(88(61-38-17-5-18-39-61)62-40-19-6-20-41-62)53-76-82(78)86(72)70-49-26-28-51-74(70)90(76)64-44-23-8-24-45-64/h1-56H
• InChIKey: HHXXMIKMILBWSB-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.16
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(2,6-diphenylphenyl)-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-(2,6-diphenylphenyl)-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 164802447) is 20-(2,6-diphenylphenyl)-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-(2,6-diphenylphenyl)-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-(2,6-diphenylphenyl)-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(-c2cccc(-c3ccccc3)c2-c2c3c(cc4c2Sc2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2ccccc2N5c2ccccc2)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)S3)cc1.

What is the InChIKey of 20-(2,6-diphenylphenyl)-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 HHXXMIKMILBWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56B2N4S2/c1-9-30-57(31-10-1)67-46-29-47-68(58-32-11-2-12-33-58)79(67)80-83-71(85-69-48-25-27-50-73(69)89(63-42-21-7-22-43-63)75-52-65(54-77(91-83)81(75)85)87(59-34-13-3-14-35-59)60-36-15-4-16-37-60)56-72-84(80)92-78-55-66(88(61-38-17-5-18-39-61)62-40-19-6-20-41-62)53-76-82(78)86(72)70-49-26-28-51-74(70)90(76)64-44-23-8-24-45-64/h1-56H.

What are the key properties of 20-(2,6-diphenylphenyl)-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-(2,6-diphenylphenyl)-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 1207.16 g/mol, XLogP of 19.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,6-diphenylphenyl)-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 164802447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).