16-(4-tert-butyl-2-methylphenyl)-19-methyl-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

C52H41BN2O2 — CID 174127459

About 16-(4-tert-butyl-2-methylphenyl)-19-methyl-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-methyl-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 174127459) has the molecular formula C52H41BN2O2 and a molecular weight of 736.72 g/mol. Its IUPAC name is 16-(4-tert-butyl-2-methylphenyl)-19-methyl-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-methyl-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: 174127459
• Molecular Formula: C52H41BN2O2
• Molecular Weight: 736.72 g/mol
• Exact Mass: 736.33
• IUPAC Name: 16-(4-tert-butyl-2-methylphenyl)-19-methyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1cc4c(cc1B3N(c1ccc(-c3ccccc3)cc1)c1ccc3ccccc3c1-2)Oc1ccccc1O4
• InChI: InChI=1S/C52H41BN2O2/c1-32-27-40-50-39-16-10-9-15-36(39)21-25-43(50)55(38-23-19-35(20-24-38)34-13-7-6-8-14-34)53-41-30-48-49(57-47-18-12-11-17-46(47)56-48)31-44(41)54(45(28-32)51(40)53)42-26-22-37(29-33(42)2)52(3,4)5/h6-31H,1-5H3
• InChIKey: UPSMSVUTBFBIHV-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.72
LogP ≤ 5	13.03
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-methyl-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-methyl-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 174127459) is 16-(4-tert-butyl-2-methylphenyl)-19-methyl-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-methyl-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-methyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1cc4c(cc1B3N(c1ccc(-c3ccccc3)cc1)c1ccc3ccccc3c1-2)Oc1ccccc1O4.

What is the InChIKey of 16-(4-tert-butyl-2-methylphenyl)-19-methyl-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 UPSMSVUTBFBIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2O2/c1-32-27-40-50-39-16-10-9-15-36(39)21-25-43(50)55(38-23-19-35(20-24-38)34-13-7-6-8-14-34)53-41-30-48-49(57-47-18-12-11-17-46(47)56-48)31-44(41)54(45(28-32)51(40)53)42-26-22-37(29-33(42)2)52(3,4)5/h6-31H,1-5H3.

What are the key properties of 16-(4-tert-butyl-2-methylphenyl)-19-methyl-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-methyl-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 736.72 g/mol, XLogP of 13.03, 3 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-methyl-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 174127459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).