19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene

C59H51BN2O — CID 174128224

About 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene

19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene (PubChem CID 174128224) has the molecular formula C59H51BN2O and a molecular weight of 814.88 g/mol. Its IUPAC name is 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene
• PubChem CID: 174128224
• Molecular Formula: C59H51BN2O
• Molecular Weight: 814.88 g/mol
• Exact Mass: 814.41
• IUPAC Name: 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4ccc5c(c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc6c(oc7ccccc76)c(c43)-c3ccccc32)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C59H51BN2O/c1-57(2,3)37-26-29-39(30-27-37)62-49-24-16-13-22-43(49)52-54-50(35-45-41-21-14-17-25-51(41)63-56(45)52)61(48-33-28-38(58(4,5)6)34-44(48)36-18-10-9-11-19-36)55-47(60(54)62)32-31-42-40-20-12-15-23-46(40)59(7,8)53(42)55/h9-35H,1-8H3
• InChIKey: OEZCQDLWMZRWRG-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.88
LogP ≤ 5	14.86
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 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene?

The IUPAC name of 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene (CID 174128224) is 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene.

What is the SMILES notation for 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene?

The canonical SMILES for 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene is CC(C)(C)c1ccc(N2B3c4ccc5c(c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc6c(oc7ccccc76)c(c43)-c3ccccc32)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene?

The InChIKey is OEZCQDLWMZRWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51BN2O/c1-57(2,3)37-26-29-39(30-27-37)62-49-24-16-13-22-43(49)52-54-50(35-45-41-21-14-17-25-51(41)63-56(45)52)61(48-33-28-38(58(4,5)6)34-44(48)36-18-10-9-11-19-36)55-47(60(54)62)32-31-42-40-20-12-15-23-46(40)59(7,8)53(42)55/h9-35H,1-8H3.

What are the key properties of 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene?

19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene has a molecular weight of 814.88 g/mol, XLogP of 14.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene is sourced from PubChem (CID 174128224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).