18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C78H52B2N4S2 — CID 164833013

About 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164833013) has the molecular formula C78H52B2N4S2 and a molecular weight of 1131.06 g/mol. Its IUPAC name is 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164833013
• Molecular Formula: C78H52B2N4S2
• Molecular Weight: 1131.06 g/mol
• Exact Mass: 1130.38
• IUPAC Name: 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5Sc5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1
• InChI: InChI=1S/C78H52B2N4S2/c1-8-27-53(28-9-1)62-41-26-42-63(54-29-10-2-11-30-54)78(62)84-69-52-73-67(51-66(69)80-65-44-23-25-46-72(65)85-74-49-61(48-71(84)77(74)80)82(57-35-16-5-17-36-57)58-37-18-6-19-38-58)79-64-43-22-24-45-68(64)83(59-39-20-7-21-40-59)70-47-60(50-75(86-73)76(70)79)81(55-31-12-3-13-32-55)56-33-14-4-15-34-56/h1-52H
• InChIKey: RYIJQWDXTDCTTF-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.06
LogP ≤ 5	17.49
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 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164833013) is 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5Sc5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.

What is the InChIKey of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is RYIJQWDXTDCTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52B2N4S2/c1-8-27-53(28-9-1)62-41-26-42-63(54-29-10-2-11-30-54)78(62)84-69-52-73-67(51-66(69)80-65-44-23-25-46-72(65)85-74-49-61(48-71(84)77(74)80)82(57-35-16-5-17-36-57)58-37-18-6-19-38-58)79-64-43-22-24-45-68(64)83(59-39-20-7-21-40-59)70-47-60(50-75(86-73)76(70)79)81(55-31-12-3-13-32-55)56-33-14-4-15-34-56/h1-52H.

What are the key properties of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1131.06 g/mol, XLogP of 17.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164833013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).