5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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

C111H94BN5S — CID 176828743

About 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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

5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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 176828743) has the molecular formula C111H94BN5S and a molecular weight of 1543.91 g/mol. Its IUPAC name is 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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: 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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: 176828743
• Molecular Formula: C111H94BN5S
• Molecular Weight: 1543.91 g/mol
• Exact Mass: 1542.75
• IUPAC Name: 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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(-n2c3ccccc3c3cc(-c4c5ccccc5nc5ccccc45)ccc32)c([2H])c2c1B1c3sc4cc(-n5c6ccccc6c6ccccc65)ccc4c3N(CCCc3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2CCCc1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C111H94BN5S/c1-109(2,3)76-63-89(71-34-14-10-15-35-71)81(90(64-76)72-36-16-11-17-37-72)47-32-60-114-101-69-79(116-99-53-31-26-44-85(99)93-62-75(54-59-100(93)116)105-86-45-22-27-49-95(86)113-96-50-28-23-46-87(96)105)56-58-94(101)112-106-102(114)67-78(111(7,8)9)68-103(106)115(61-33-48-82-91(73-38-18-12-19-39-73)65-77(110(4,5)6)66-92(82)74-40-20-13-21-41-74)107-88-57-55-80(70-104(88)118-108(107)112)117-97-51-29-24-42-83(97)84-43-25-30-52-98(84)117/h10-31,34-46,49-59,62-70H,32-33,47-48,60-61H2,1-9H3/i56D,58D,69D
• InChIKey: NLADXDXBURJAML-BZORSEKWSA-N
• XLogP: 27.71
• TPSA: 29.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1543.91
LogP ≤ 5	27.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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 176828743) is 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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(-n2c3ccccc3c3cc(-c4c5ccccc5nc5ccccc45)ccc32)c([2H])c2c1B1c3sc4cc(-n5c6ccccc6c6ccccc65)ccc4c3N(CCCc3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2CCCc1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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 NLADXDXBURJAML-BZORSEKWSA-N. The full InChI is InChI=1S/C111H94BN5S/c1-109(2,3)76-63-89(71-34-14-10-15-35-71)81(90(64-76)72-36-16-11-17-37-72)47-32-60-114-101-69-79(116-99-53-31-26-44-85(99)93-62-75(54-59-100(93)116)105-86-45-22-27-49-95(86)113-96-50-28-23-46-87(96)105)56-58-94(101)112-106-102(114)67-78(111(7,8)9)68-103(106)115(61-33-48-82-91(73-38-18-12-19-39-73)65-77(110(4,5)6)66-92(82)74-40-20-13-21-41-74)107-88-57-55-80(70-104(88)118-108(107)112)117-97-51-29-24-42-83(97)84-43-25-30-52-98(84)117/h10-31,34-46,49-59,62-70H,32-33,47-48,60-61H2,1-9H3/i56D,58D,69D.

What are the key properties of 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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?

5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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 1543.91 g/mol, XLogP of 27.71, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-acridin-9-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis[3-(4-tert-butyl-2,6-diphenylphenyl)propyl]-19-carbazol-9-yl-3,4,6-trideuterio-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 176828743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).