12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene

C62H67BN2S — CID 174137618

About 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene

12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene (PubChem CID 174137618) has the molecular formula C62H67BN2S and a molecular weight of 883.11 g/mol. Its IUPAC name is 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene.

Molecular Properties

• Compound Name: 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene
• PubChem CID: 174137618
• Molecular Formula: C62H67BN2S
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.51
• IUPAC Name: 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene
• SMILES: CCCCc1cc2c3c(c1)C1(C)CCCCC1(C)N3B1C3=C4Sc5cc6c(cc5C4(C)C4=C5C(C)(C=CC4C)c4ccccc4N(c4cc7ccccc7c-2c41)C35C)C(C)(C)CCC6(C)C
• InChI: InChI=1S/C62H67BN2S/c1-12-13-20-37-31-40-49-39-22-15-14-21-38(39)33-47-51(49)63(65-52(40)45(32-37)59(8)26-18-19-27-60(59,65)9)54-55-61(10,44-34-42-43(35-48(44)66-55)57(5,6)30-29-56(42,3)4)50-36(2)25-28-58(7)41-23-16-17-24-46(41)64(47)62(54,11)53(50)58/h14-17,21-25,28,31-36H,12-13,18-20,26-27,29-30H2,1-11H3
• InChIKey: XHMHTNCMKOCMJX-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene?

The IUPAC name of 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene (CID 174137618) is 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene.

What is the SMILES notation for 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene?

The canonical SMILES for 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene is CCCCc1cc2c3c(c1)C1(C)CCCCC1(C)N3B1C3=C4Sc5cc6c(cc5C4(C)C4=C5C(C)(C=CC4C)c4ccccc4N(c4cc7ccccc7c-2c41)C35C)C(C)(C)CCC6(C)C.

What is the InChIKey of 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene?

The InChIKey is XHMHTNCMKOCMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67BN2S/c1-12-13-20-37-31-40-49-39-22-15-14-21-38(39)33-47-51(49)63(65-52(40)45(32-37)59(8)26-18-19-27-60(59,65)9)54-55-61(10,44-34-42-43(35-48(44)66-55)57(5,6)30-29-56(42,3)4)50-36(2)25-28-58(7)41-23-16-17-24-46(41)64(47)62(54,11)53(50)58/h14-17,21-25,28,31-36H,12-13,18-20,26-27,29-30H2,1-11H3.

What are the key properties of 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene?

12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene has a molecular weight of 883.11 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene is sourced from PubChem (CID 174137618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).