31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene

C56H49BN2S — CID 174142611

About 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene

31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene (PubChem CID 174142611) has the molecular formula C56H49BN2S and a molecular weight of 792.90 g/mol. Its IUPAC name is 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene.

Molecular Properties

• Compound Name: 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene
• PubChem CID: 174142611
• Molecular Formula: C56H49BN2S
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.37
• IUPAC Name: 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene
• SMILES: CCCCc1ccc2c(c1)C1(C)c3ccccc3-c3cc4c5c(c31)N2c1ccccc1B5N(c1ccccc1)c1cc2c(cc1-4)sc1cc3c(cc12)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C56H49BN2S/c1-7-8-16-33-23-24-46-44(27-33)56(6)41-20-13-12-19-35(41)39-28-40-36-31-49-38(37-29-42-43(32-50(37)60-49)55(4,5)26-25-54(42,2)3)30-48(36)59(34-17-10-9-11-18-34)57-45-21-14-15-22-47(45)58(46)53(51(39)56)52(40)57/h9-15,17-24,27-32H,7-8,16,25-26H2,1-6H3
• InChIKey: VMAJOYDMPGWQCR-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.90
LogP ≤ 5	14.10
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 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene?

The IUPAC name of 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene (CID 174142611) is 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene.

What is the SMILES notation for 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene?

The canonical SMILES for 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene is CCCCc1ccc2c(c1)C1(C)c3ccccc3-c3cc4c5c(c31)N2c1ccccc1B5N(c1ccccc1)c1cc2c(cc1-4)sc1cc3c(cc12)C(C)(C)CCC3(C)C.

What is the InChIKey of 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene?

The InChIKey is VMAJOYDMPGWQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BN2S/c1-7-8-16-33-23-24-46-44(27-33)56(6)41-20-13-12-19-35(41)39-28-40-36-31-49-38(37-29-42-43(32-50(37)60-49)55(4,5)26-25-54(42,2)3)30-48(36)59(34-17-10-9-11-18-34)57-45-21-14-15-22-47(45)58(46)53(51(39)56)52(40)57/h9-15,17-24,27-32H,7-8,16,25-26H2,1-6H3.

What are the key properties of 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene?

31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene has a molecular weight of 792.90 g/mol, XLogP of 14.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31-butyl-9,9,12,12,34-pentamethyl-19-phenyl-5-thia-19,27-diaza-20-boradodecacyclo[39.3.1.02,18.04,16.06,15.08,13.020,44.021,26.027,43.028,33.034,42.035,40]pentatetraconta-1(45),2(18),3,6,8(13),14,16,21,23,25,28(33),29,31,35,37,39,41,43-octadecaene is sourced from PubChem (CID 174142611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).