17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene

C62H55BN2S — CID 174014634

About 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene

17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene (PubChem CID 174014634) has the molecular formula C62H55BN2S and a molecular weight of 871.02 g/mol. Its IUPAC name is 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene
• PubChem CID: 174014634
• Molecular Formula: C62H55BN2S
• Molecular Weight: 871.02 g/mol
• Exact Mass: 870.42
• IUPAC Name: 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31)C(C)(C)c1ccccc1S4
• InChI: InChI=1S/C62H55BN2S/c1-38-32-43-42-24-19-27-46-58(42)65(51-28-17-15-25-44(51)62(46,40-20-11-9-12-21-40)41-22-13-10-14-23-41)63-50-35-49-56(66-55-29-18-16-26-45(55)61(49,7)8)37-53(50)64(54(33-38)57(43)63)52-36-48-47(34-39(52)2)59(3,4)30-31-60(48,5)6/h9-29,32-37H,30-31H2,1-8H3
• InChIKey: KDZKPCSNEBITFC-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.02
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene?

The IUPAC name of 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene (CID 174014634) is 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene?

The canonical SMILES for 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31)C(C)(C)c1ccccc1S4.

What is the InChIKey of 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene?

The InChIKey is KDZKPCSNEBITFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55BN2S/c1-38-32-43-42-24-19-27-46-58(42)65(51-28-17-15-25-44(51)62(46,40-20-11-9-12-21-40)41-22-13-10-14-23-41)63-50-35-49-56(66-55-29-18-16-26-45(55)61(49,7)8)37-53(50)64(54(33-38)57(43)63)52-36-48-47(34-39(52)2)59(3,4)30-31-60(48,5)6/h9-29,32-37H,30-31H2,1-8H3.

What are the key properties of 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene?

17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene has a molecular weight of 871.02 g/mol, XLogP of 14.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 174014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).