36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene

C64H59BN2 — CID 174142896

About 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene

36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene (PubChem CID 174142896) has the molecular formula C64H59BN2 and a molecular weight of 867.00 g/mol. Its IUPAC name is 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene.

Molecular Properties

• Compound Name: 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene
• PubChem CID: 174142896
• Molecular Formula: C64H59BN2
• Molecular Weight: 867.00 g/mol
• Exact Mass: 866.48
• IUPAC Name: 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene
• SMILES: CCCCc1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N(c1ccccc1)c1c-2ccc2c1C(C)(C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C64H59BN2/c1-8-9-22-41-37-48-46-34-33-45-47-39-52-53(62(4,5)36-35-61(52,2)3)40-51(47)63(6,7)57(45)59(46)67(44-27-17-12-18-28-44)65-54-31-21-30-50-60(54)66(56(38-41)58(48)65)55-32-20-19-29-49(55)64(50,42-23-13-10-14-24-42)43-25-15-11-16-26-43/h10-21,23-34,37-40H,8-9,22,35-36H2,1-7H3
• InChIKey: KZVVNUIGFIKGNG-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.00
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene?

The IUPAC name of 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene (CID 174142896) is 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene.

What is the SMILES notation for 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene?

The canonical SMILES for 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene is CCCCc1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N(c1ccccc1)c1c-2ccc2c1C(C)(C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C.

What is the InChIKey of 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene?

The InChIKey is KZVVNUIGFIKGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59BN2/c1-8-9-22-41-37-48-46-34-33-45-47-39-52-53(62(4,5)36-35-61(52,2)3)40-51(47)63(6,7)57(45)59(46)67(44-27-17-12-18-28-44)65-54-31-21-30-50-60(54)66(56(38-41)58(48)65)55-32-20-19-29-49(55)64(50,42-23-13-10-14-24-42)43-25-15-11-16-26-43/h10-21,23-34,37-40H,8-9,22,35-36H2,1-7H3.

What are the key properties of 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene?

36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene has a molecular weight of 867.00 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene is sourced from PubChem (CID 174142896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).