32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine

C92H81B2N5OS — CID 174046115

About 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine

32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine (PubChem CID 174046115) has the molecular formula C92H81B2N5OS and a molecular weight of 1326.38 g/mol. Its IUPAC name is 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine
• PubChem CID: 174046115
• Molecular Formula: C92H81B2N5OS
• Molecular Weight: 1326.38 g/mol
• Exact Mass: 1325.63
• IUPAC Name: 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CC2(C)C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1O2)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccc2c(c1)C(C)(C)CC2(C)C
• InChI: InChI=1S/C92H81B2N5OS/c1-88(2,3)58-41-46-83-68(47-58)86-87(101-83)94-75-54-74-77(55-81(75)100-82-53-67(96(61-33-21-14-22-34-61)62-35-23-15-24-36-62)52-80(85(82)94)99(86)65-43-45-70-72(49-65)92(10,11)57-90(70,6)7)97(63-37-25-16-26-38-63)78-50-66(95(59-29-17-12-18-30-59)60-31-19-13-20-32-60)51-79-84(78)93(74)73-39-27-28-40-76(73)98(79)64-42-44-69-71(48-64)91(8,9)56-89(69,4)5/h12-55H,56-57H2,1-11H3
• InChIKey: XVEBSPPQAAJYOP-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 25.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.38
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine?

The IUPAC name of 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine (CID 174046115) is 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine.

What is the SMILES notation for 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine?

The canonical SMILES for 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine is CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CC2(C)C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1O2)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccc2c(c1)C(C)(C)CC2(C)C.

What is the InChIKey of 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine?

The InChIKey is XVEBSPPQAAJYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H81B2N5OS/c1-88(2,3)58-41-46-83-68(47-58)86-87(101-83)94-75-54-74-77(55-81(75)100-82-53-67(96(61-33-21-14-22-34-61)62-35-23-15-24-36-62)52-80(85(82)94)99(86)65-43-45-70-72(49-65)92(10,11)57-90(70,6)7)97(63-37-25-16-26-38-63)78-50-66(95(59-29-17-12-18-30-59)60-31-19-13-20-32-60)51-79-84(78)93(74)73-39-27-28-40-76(73)98(79)64-42-44-69-71(48-64)91(8,9)56-89(69,4)5/h12-55H,56-57H2,1-11H3.

What are the key properties of 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine?

32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine has a molecular weight of 1326.38 g/mol, XLogP of 21.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine is sourced from PubChem (CID 174046115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).