15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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

C90H60B2N4OS — CID 164833019

About 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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

15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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 164833019) has the molecular formula C90H60B2N4OS and a molecular weight of 1267.19 g/mol. Its IUPAC name is 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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: 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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: 164833019
• Molecular Formula: C90H60B2N4OS
• Molecular Weight: 1267.19 g/mol
• Exact Mass: 1266.47
• IUPAC Name: 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc(c32)S5)cc1
• InChI: InChI=1S/C90H60B2N4OS/c1-7-31-61(32-8-1)69-43-19-25-49-77(69)93(65-39-15-5-16-40-65)67-55-83-89-86(57-67)97-85-54-30-24-48-74(85)92(89)75-59-76-87(60-82(75)96(83)80-52-28-22-46-72(80)64-37-13-4-14-38-64)98-88-58-68(94(66-41-17-6-18-42-66)78-50-26-20-44-70(78)62-33-9-2-10-34-62)56-84-90(88)91(76)73-47-23-29-53-81(73)95(84)79-51-27-21-45-71(79)63-35-11-3-12-36-63/h1-60H
• InChIKey: CFLMJVKAPURVDL-UHFFFAOYSA-N
• XLogP: 20.46
• TPSA: 22.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.19
LogP ≤ 5	20.46
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 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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 164833019) is 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc(c32)S5)cc1.

What is the InChIKey of 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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 CFLMJVKAPURVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60B2N4OS/c1-7-31-61(32-8-1)69-43-19-25-49-77(69)93(65-39-15-5-16-40-65)67-55-83-89-86(57-67)97-85-54-30-24-48-74(85)92(89)75-59-76-87(60-82(75)96(83)80-52-28-22-46-72(80)64-37-13-4-14-38-64)98-88-58-68(94(66-41-17-6-18-42-66)78-50-26-20-44-70(78)62-33-9-2-10-34-62)56-84-90(88)91(76)73-47-23-29-53-81(73)95(84)79-51-27-21-45-71(79)63-35-11-3-12-36-63/h1-60H.

What are the key properties of 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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?

15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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 1267.19 g/mol, XLogP of 20.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,25-N-diphenyl-15-N,25-N,18,28-tetrakis(2-phenylphenyl)-12-oxa-22-thia-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 164833019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).