19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C96H76BN3S — CID 176828735

About 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 176828735) has the molecular formula C96H76BN3S and a molecular weight of 1317.58 g/mol. Its IUPAC name is 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 176828735
• Molecular Formula: C96H76BN3S
• Molecular Weight: 1317.58 g/mol
• Exact Mass: 1316.60
• IUPAC Name: 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: [2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c2c1B1c3sc4cc(C(C)(C)C)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C96H76BN3S/c1-94(2,3)69-45-47-75-86(57-69)101-93-92(75)100(91-78(61-31-18-12-19-32-61)55-71(96(7,8)9)56-79(91)62-33-20-13-21-34-62)85-52-68(67-49-65-43-41-63-35-26-36-64-42-44-66(50-67)88(65)87(63)64)51-84-89(85)97(93)80-48-46-72(98-81-39-24-22-37-73(81)74-38-23-25-40-82(74)98)58-83(80)99(84)90-76(59-27-14-10-15-28-59)53-70(95(4,5)6)54-77(90)60-29-16-11-17-30-60/h10-58H,1-9H3/i46D,48D,58D
• InChIKey: IAHQHVCNTSYQSP-FYBNFWARSA-N
• XLogP: 25.21
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.58
LogP ≤ 5	25.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 176828735) is 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is [2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c2c1B1c3sc4cc(C(C)(C)C)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is IAHQHVCNTSYQSP-FYBNFWARSA-N. The full InChI is InChI=1S/C96H76BN3S/c1-94(2,3)69-45-47-75-86(57-69)101-93-92(75)100(91-78(61-31-18-12-19-32-61)55-71(96(7,8)9)56-79(91)62-33-20-13-21-34-62)85-52-68(67-49-65-43-41-63-35-26-36-64-42-44-66(50-67)88(65)87(63)64)51-84-89(85)97(93)80-48-46-72(98-81-39-24-22-37-73(81)74-38-23-25-40-82(74)98)58-83(80)99(84)90-76(59-27-14-10-15-28-59)53-70(95(4,5)6)54-77(90)60-29-16-11-17-30-60/h10-58H,1-9H3/i46D,48D,58D.

What are the key properties of 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 1317.58 g/mol, XLogP of 25.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-11-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 176828735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).