2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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

C65H63BN2O — CID 174123701

About 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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 174123701) has the molecular formula C65H63BN2O and a molecular weight of 899.04 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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: 174123701
• Molecular Formula: C65H63BN2O
• Molecular Weight: 899.04 g/mol
• Exact Mass: 898.50
• IUPAC Name: 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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: Cc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4c(oc5ccccc54)c1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C65H63BN2O/c1-40-19-15-16-22-46(40)42-35-51-50-38-52-53(65(10,11)34-33-64(52,8)9)39-56(50)68(45-28-25-43(26-29-45)62(2,3)4)66-59(51)57(36-42)67(55-32-30-48-47-23-17-18-24-58(47)69-61(48)60(55)66)54-31-27-44(63(5,6)7)37-49(54)41-20-13-12-14-21-41/h12-32,35-39H,33-34H2,1-11H3
• InChIKey: YPIHYRMUGMPWJU-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.04
LogP ≤ 5	16.88
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-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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 174123701) is 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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 Cc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4c(oc5ccccc54)c1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C.

What is the InChIKey of 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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 YPIHYRMUGMPWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H63BN2O/c1-40-19-15-16-22-46(40)42-35-51-50-38-52-53(65(10,11)34-33-64(52,8)9)39-56(50)68(45-28-25-43(26-29-45)62(2,3)4)66-59(51)57(36-42)67(55-32-30-48-47-23-17-18-24-58(47)69-61(48)60(55)66)54-31-27-44(63(5,6)7)37-49(54)41-20-13-12-14-21-41/h12-32,35-39H,33-34H2,1-11H3.

What are the key properties of 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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 899.04 g/mol, XLogP of 16.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-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 174123701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).