18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene

C78H65BN2OS — CID 176828607

About 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene

18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene (PubChem CID 176828607) has the molecular formula C78H65BN2OS and a molecular weight of 1089.27 g/mol. Its IUPAC name is 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
• PubChem CID: 176828607
• Molecular Formula: C78H65BN2OS
• Molecular Weight: 1089.27 g/mol
• Exact Mass: 1088.49
• IUPAC Name: 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6sc7ccccc7c6cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc2c53)oc2ccccc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C78H65BN2OS/c1-76(2,3)52-38-57(48-26-14-10-15-27-48)74(58(39-52)49-28-16-11-17-29-49)80-65-44-61-55-34-22-24-36-69(55)82-70(61)46-63(65)79-64-47-72-62(56-35-23-25-37-71(56)83-72)45-66(64)81(68-43-54(78(7,8)9)42-67(80)73(68)79)75-59(50-30-18-12-19-31-50)40-53(77(4,5)6)41-60(75)51-32-20-13-21-33-51/h10-47H,1-9H3
• InChIKey: WHERLFCAHAIFEW-UHFFFAOYSA-N
• XLogP: 20.60
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.27
LogP ≤ 5	20.60
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 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene?

The IUPAC name of 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene (CID 176828607) is 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene?

The canonical SMILES for 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6sc7ccccc7c6cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc2c53)oc2ccccc24)c(-c2ccccc2)c1.

What is the InChIKey of 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene?

The InChIKey is WHERLFCAHAIFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H65BN2OS/c1-76(2,3)52-38-57(48-26-14-10-15-27-48)74(58(39-52)49-28-16-11-17-29-49)80-65-44-61-55-34-22-24-36-69(55)82-70(61)46-63(65)79-64-47-72-62(56-35-23-25-37-71(56)83-72)45-66(64)81(68-43-54(78(7,8)9)42-67(80)73(68)79)75-59(50-30-18-12-19-31-50)40-53(77(4,5)6)41-60(75)51-32-20-13-21-33-51/h10-47H,1-9H3.

What are the key properties of 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene?

18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene has a molecular weight of 1089.27 g/mol, XLogP of 20.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 176828607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).