19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene

C65H55BN2O — CID 174139684

About 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene

19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene (PubChem CID 174139684) has the molecular formula C65H55BN2O and a molecular weight of 890.98 g/mol. Its IUPAC name is 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene
• PubChem CID: 174139684
• Molecular Formula: C65H55BN2O
• Molecular Weight: 890.98 g/mol
• Exact Mass: 890.44
• IUPAC Name: 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene
• SMILES: CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc6c(oc7ccccc76)c(c43)-c3cc(-c4ccccc4)ccc32)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C65H55BN2O/c1-5-7-19-42-29-33-47(34-30-42)68-58-36-32-46(44-21-11-9-12-22-44)38-53(58)62-63-60(40-52-49-26-16-18-28-61(49)69-64(52)62)67(57-35-31-43(20-8-6-2)37-50(57)45-23-13-10-14-24-45)59-41-55-51(39-56(59)66(63)68)48-25-15-17-27-54(48)65(55,3)4/h9-18,21-41H,5-8,19-20H2,1-4H3
• InChIKey: REMLLHCKEWQDHA-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.98
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 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene?

The IUPAC name of 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene (CID 174139684) is 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene?

The canonical SMILES for 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene is CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc6c(oc7ccccc76)c(c43)-c3cc(-c4ccccc4)ccc32)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene?

The InChIKey is REMLLHCKEWQDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H55BN2O/c1-5-7-19-42-29-33-47(34-30-42)68-58-36-32-46(44-21-11-9-12-22-44)38-53(58)62-63-60(40-52-49-26-16-18-28-61(49)69-64(52)62)67(57-35-31-43(20-8-6-2)37-50(57)45-23-13-10-14-24-45)59-41-55-51(39-56(59)66(63)68)48-25-15-17-27-54(48)65(55,3)4/h9-18,21-41H,5-8,19-20H2,1-4H3.

What are the key properties of 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene?

19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene has a molecular weight of 890.98 g/mol, XLogP of 16.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 174139684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).