2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene

C64H67BN2O — CID 174142831

About 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene

2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene (PubChem CID 174142831) has the molecular formula C64H67BN2O and a molecular weight of 891.06 g/mol. Its IUPAC name is 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene.

Molecular Properties

• Compound Name: 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
• PubChem CID: 174142831
• Molecular Formula: C64H67BN2O
• Molecular Weight: 891.06 g/mol
• Exact Mass: 890.53
• IUPAC Name: 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
• SMILES: CCCCc1ccc(N2B3c4c(cc(-c5ccccc5C)cc4N(c4cc5c(cc4C)C(C)(C)CCC5(C)C)c4ccc5c(oc6ccccc65)c43)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C64H67BN2O/c1-12-13-19-41-23-25-43(26-24-41)67-55-38-52-50(62(6,7)30-32-64(52,10)11)36-47(55)48-34-42(44-20-15-14-18-39(44)2)35-56-58(48)65(67)59-53(28-27-46-45-21-16-17-22-57(45)68-60(46)59)66(56)54-37-51-49(33-40(54)3)61(4,5)29-31-63(51,8)9/h14-18,20-28,33-38H,12-13,19,29-32H2,1-11H3
• InChIKey: NOZBRVVBDXSVRO-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.06
LogP ≤ 5	16.62
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 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The IUPAC name of 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene (CID 174142831) is 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene.

What is the SMILES notation for 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The canonical SMILES for 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene is CCCCc1ccc(N2B3c4c(cc(-c5ccccc5C)cc4N(c4cc5c(cc4C)C(C)(C)CCC5(C)C)c4ccc5c(oc6ccccc65)c43)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The InChIKey is NOZBRVVBDXSVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67BN2O/c1-12-13-19-41-23-25-43(26-24-41)67-55-38-52-50(62(6,7)30-32-64(52,10)11)36-47(55)48-34-42(44-20-15-14-18-39(44)2)35-56-58(48)65(67)59-53(28-27-46-45-21-16-17-22-57(45)68-60(46)59)66(56)54-37-51-49(33-40(54)3)61(4,5)29-31-63(51,8)9/h14-18,20-28,33-38H,12-13,19,29-32H2,1-11H3.

What are the key properties of 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene has a molecular weight of 891.06 g/mol, XLogP of 16.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene is sourced from PubChem (CID 174142831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).