19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene

C62H49BN2OS — CID 174139648

About 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene

19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene (PubChem CID 174139648) has the molecular formula C62H49BN2OS and a molecular weight of 880.97 g/mol. Its IUPAC name is 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene
• PubChem CID: 174139648
• Molecular Formula: C62H49BN2OS
• Molecular Weight: 880.97 g/mol
• Exact Mass: 880.37
• IUPAC Name: 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene
• SMILES: CCCCc1ccc(N2B3c4ccc5sc6ccccc6c5c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3ccc(-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C62H49BN2OS/c1-3-5-17-40-27-31-45(32-28-40)65-53-38-44(42-19-9-7-10-20-42)30-33-47(53)59-60-54(39-50-46-23-13-15-25-55(46)66-62(50)59)64(52-35-29-41(18-6-4-2)37-49(52)43-21-11-8-12-22-43)61-51(63(60)65)34-36-57-58(61)48-24-14-16-26-56(48)67-57/h7-16,19-39H,3-6,17-18H2,1-2H3
• InChIKey: RESHZJYUSMISGY-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.97
LogP ≤ 5	16.68
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 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene?

The IUPAC name of 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene (CID 174139648) is 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene.

What is the SMILES notation for 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene?

The canonical SMILES for 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene is CCCCc1ccc(N2B3c4ccc5sc6ccccc6c5c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3ccc(-c4ccccc4)cc32)cc1.

What is the InChIKey of 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene?

The InChIKey is RESHZJYUSMISGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49BN2OS/c1-3-5-17-40-27-31-45(32-28-40)65-53-38-44(42-19-9-7-10-20-42)30-33-47(53)59-60-54(39-50-46-23-13-15-25-55(46)66-62(50)59)64(52-35-29-41(18-6-4-2)37-49(52)43-21-11-8-12-22-43)61-51(63(60)65)34-36-57-58(61)48-24-14-16-26-56(48)67-57/h7-16,19-39H,3-6,17-18H2,1-2H3.

What are the key properties of 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene?

19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene has a molecular weight of 880.97 g/mol, XLogP of 16.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene is sourced from PubChem (CID 174139648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).