15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene

C80H76BN3OS — CID 176626681

About 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene

15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene (PubChem CID 176626681) has the molecular formula C80H76BN3OS and a molecular weight of 1138.39 g/mol. Its IUPAC name is 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene.

Molecular Properties

• Compound Name: 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
• PubChem CID: 176626681
• Molecular Formula: C80H76BN3OS
• Molecular Weight: 1138.39 g/mol
• Exact Mass: 1137.58
• IUPAC Name: 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c5sc6ccccc6c5c2B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)oc2ccccc24)cc1
• InChI: InChI=1S/C80H76BN3OS/c1-76(2,3)49-26-24-47(25-27-49)48-40-65-73-66(41-48)83(55-36-30-51(31-37-55)78(7,8)9)67-45-68(84-62-38-32-52(79(10,11)12)42-58(62)59-43-53(80(13,14)15)33-39-63(59)84)75-72(57-21-17-19-23-71(57)86-75)74(67)81(73)61-44-60-56-20-16-18-22-69(56)85-70(60)46-64(61)82(65)54-34-28-50(29-35-54)77(4,5)6/h16-46H,1-15H3
• InChIKey: HTIUOIPJHNHTMA-UHFFFAOYSA-N
• XLogP: 21.29
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.39
LogP ≤ 5	21.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene?

The IUPAC name of 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene (CID 176626681) is 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene.

What is the SMILES notation for 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene?

The canonical SMILES for 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c5sc6ccccc6c5c2B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)oc2ccccc24)cc1.

What is the InChIKey of 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene?

The InChIKey is HTIUOIPJHNHTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H76BN3OS/c1-76(2,3)49-26-24-47(25-27-49)48-40-65-73-66(41-48)83(55-36-30-51(31-37-55)78(7,8)9)67-45-68(84-62-38-32-52(79(10,11)12)42-58(62)59-43-53(80(13,14)15)33-39-63(59)84)75-72(57-21-17-19-23-71(57)86-75)74(67)81(73)61-44-60-56-20-16-18-22-69(56)85-70(60)46-64(61)82(65)54-34-28-50(29-35-54)77(4,5)6/h16-46H,1-15H3.

What are the key properties of 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene?

15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene has a molecular weight of 1138.39 g/mol, XLogP of 21.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,18,21-tris(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-25-oxa-10-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.04,9.016,35.022,34.024,32.026,31]pentatriaconta-2(14),3(11),4,6,8,12,16(35),17,19,22,24(32),26,28,30,33-pentadecaene is sourced from PubChem (CID 176626681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).