16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene

C59H47BN2O2 — CID 174127585

About 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene

16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene (PubChem CID 174127585) has the molecular formula C59H47BN2O2 and a molecular weight of 826.85 g/mol. Its IUPAC name is 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene
• PubChem CID: 174127585
• Molecular Formula: C59H47BN2O2
• Molecular Weight: 826.85 g/mol
• Exact Mass: 826.37
• IUPAC Name: 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4c(cc(-c5c(C)cccc5C)cc41)-c1c(ccc4ccccc14)N2c1ccc(-c2ccccc2)cc1)Oc1ccccc1O3
• InChI: InChI=1S/C59H47BN2O2/c1-36-15-14-16-37(2)56(36)42-32-46-57-45-20-11-10-19-41(45)25-29-49(57)62(44-27-23-40(24-28-44)39-17-8-7-9-18-39)60-47-34-54-55(64-53-22-13-12-21-52(53)63-54)35-50(47)61(51(33-42)58(46)60)48-30-26-43(31-38(48)3)59(4,5)6/h7-35H,1-6H3
• InChIKey: HLTQVMKOAQAQMW-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.85
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene?

The IUPAC name of 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene (CID 174127585) is 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene.

What is the SMILES notation for 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene?

The canonical SMILES for 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4c(cc(-c5c(C)cccc5C)cc41)-c1c(ccc4ccccc14)N2c1ccc(-c2ccccc2)cc1)Oc1ccccc1O3.

What is the InChIKey of 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene?

The InChIKey is HLTQVMKOAQAQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN2O2/c1-36-15-14-16-37(2)56(36)42-32-46-57-45-20-11-10-19-41(45)25-29-49(57)62(44-27-23-40(24-28-44)39-17-8-7-9-18-39)60-47-34-54-55(64-53-22-13-12-21-52(53)63-54)35-50(47)61(51(33-42)58(46)60)48-30-26-43(31-38(48)3)59(4,5)6/h7-35H,1-6H3.

What are the key properties of 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene?

16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene has a molecular weight of 826.85 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butyl-2-methylphenyl)-19-(2,6-dimethylphenyl)-32-(4-phenylphenyl)-5,12-dioxa-16,32-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.022,31.023,28]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),22(31),23,25,27,29-tetradecaene is sourced from PubChem (CID 174127585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).