7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene

C63H65BN2O — CID 163532418

About 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene

7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene (PubChem CID 163532418) has the molecular formula C63H65BN2O and a molecular weight of 877.04 g/mol. Its IUPAC name is 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene
• PubChem CID: 163532418
• Molecular Formula: C63H65BN2O
• Molecular Weight: 877.04 g/mol
• Exact Mass: 876.52
• IUPAC Name: 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1C)c1cc4oc5ccc(C(C)(C)C)cc5c4cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1C3(C)C
• InChI: InChI=1S/C63H65BN2O/c1-36-27-54-58-55(28-36)66(51-33-45-44(29-38(51)3)60(7,8)25-26-61(45,9)10)52-34-47-46(62(11,12)42-20-16-17-21-43(42)63(47,13)14)32-49(52)64(58)48-31-41-40-30-39(59(4,5)6)23-24-56(40)67-57(41)35-53(48)65(54)50-22-18-15-19-37(50)2/h15-24,27-35H,25-26H2,1-14H3
• InChIKey: DUCLEJGUQBSWRX-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.04
LogP ≤ 5	15.21
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 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The IUPAC name of 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene (CID 163532418) is 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene.

What is the SMILES notation for 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The canonical SMILES for 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene is Cc1cc2c3c(c1)N(c1ccccc1C)c1cc4oc5ccc(C(C)(C)C)cc5c4cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1C3(C)C.

What is the InChIKey of 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The InChIKey is DUCLEJGUQBSWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65BN2O/c1-36-27-54-58-55(28-36)66(51-33-45-44(29-38(51)3)60(7,8)25-26-61(45,9)10)52-34-47-46(62(11,12)42-20-16-17-21-43(42)63(47,13)14)32-49(52)64(58)48-31-41-40-30-39(59(4,5)6)23-24-56(40)67-57(41)35-53(48)65(54)50-22-18-15-19-37(50)2/h15-24,27-35H,25-26H2,1-14H3.

What are the key properties of 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene has a molecular weight of 877.04 g/mol, XLogP of 15.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-18,25,25,32,32-pentamethyl-15-(2-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5(10),6,8,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene is sourced from PubChem (CID 163532418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).