8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine

C74H60B2N4OS — CID 167534003

About 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine

8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine (PubChem CID 167534003) has the molecular formula C74H60B2N4OS and a molecular weight of 1075.01 g/mol. Its IUPAC name is 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine
• PubChem CID: 167534003
• Molecular Formula: C74H60B2N4OS
• Molecular Weight: 1075.01 g/mol
• Exact Mass: 1074.47
• IUPAC Name: 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Sc2cc5c(cc2B4c2cc(C)ccc2O3)B2c3cc(C)ccc3N(c3ccc(C)cc3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc(c32)N5c2ccccc2C)cc1
• InChI: InChI=1S/C74H60B2N4OS/c1-45-13-25-53(26-14-45)77(54-27-15-46(2)16-28-54)58-39-67-73-68(40-58)80(64-12-10-9-11-52(64)8)66-44-71-63(43-61(66)75(73)60-37-50(6)23-35-65(60)79(67)57-33-21-49(5)22-34-57)76-62-38-51(7)24-36-69(62)81-70-41-59(42-72(82-71)74(70)76)78(55-29-17-47(3)18-30-55)56-31-19-48(4)20-32-56/h9-44H,1-8H3
• InChIKey: ULUXKHZFYNAGNH-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 22.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.01
LogP ≤ 5	16.26
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 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine?

The IUPAC name of 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine (CID 167534003) is 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine.

What is the SMILES notation for 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine?

The canonical SMILES for 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Sc2cc5c(cc2B4c2cc(C)ccc2O3)B2c3cc(C)ccc3N(c3ccc(C)cc3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc(c32)N5c2ccccc2C)cc1.

What is the InChIKey of 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine?

The InChIKey is ULUXKHZFYNAGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H60B2N4OS/c1-45-13-25-53(26-14-45)77(54-27-15-46(2)16-28-54)58-39-67-73-68(40-58)80(64-12-10-9-11-52(64)8)66-44-71-63(43-61(66)75(73)60-37-50(6)23-35-65(60)79(67)57-33-21-49(5)22-34-57)76-62-38-51(7)24-36-69(62)81-70-41-59(42-72(82-71)74(70)76)78(55-29-17-47(3)18-30-55)56-31-19-48(4)20-32-56/h9-44H,1-8H3.

What are the key properties of 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine?

8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine has a molecular weight of 1075.01 g/mol, XLogP of 16.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,32-dimethyl-22-(2-methylphenyl)-15-N,15-N,25-N,25-N,28-pentakis(4-methylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene-15,25-diamine is sourced from PubChem (CID 167534003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).