5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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

C112H85BN4S — CID 176828801

About 5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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 176828801) has the molecular formula C112H85BN4S and a molecular weight of 1532.84 g/mol. Its IUPAC name is 5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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: 176828801
• Molecular Formula: C112H85BN4S
• Molecular Weight: 1532.84 g/mol
• Exact Mass: 1531.68
• IUPAC Name: 5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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(-c4c5ccccc5c5ccc6cccc7ccc4c5c76)ccc32)c([2H])c2c1B1c3sc4cc(-n5c6ccccc6c6ccccc65)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C112H85BN4S/c1-110(2,3)75-60-88(68-31-14-10-15-32-68)106(89(61-75)69-33-16-11-17-34-69)116-98-66-78(114-96-48-29-26-44-83(96)92-59-74(51-58-97(92)114)103-84-45-23-22-41-80(84)85-54-49-72-39-30-40-73-50-55-87(103)104(85)102(72)73)53-57-93(98)113-105-99(116)64-77(112(7,8)9)65-100(105)117(107-90(70-35-18-12-19-36-70)62-76(111(4,5)6)63-91(107)71-37-20-13-21-38-71)108-86-56-52-79(67-101(86)118-109(108)113)115-94-46-27-24-42-81(94)82-43-25-28-47-95(82)115/h10-67H,1-9H3/i53D,57D,66D
• InChIKey: WYNCABOZVSYILH-CHCZMELCSA-N
• XLogP: 29.46
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1532.84
LogP ≤ 5	29.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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 176828801) is 5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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(-c4c5ccccc5c5ccc6cccc7ccc4c5c76)ccc32)c([2H])c2c1B1c3sc4cc(-n5c6ccccc6c6ccccc65)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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 WYNCABOZVSYILH-CHCZMELCSA-N. The full InChI is InChI=1S/C112H85BN4S/c1-110(2,3)75-60-88(68-31-14-10-15-32-68)106(89(61-75)69-33-16-11-17-34-69)116-98-66-78(114-96-48-29-26-44-83(96)92-59-74(51-58-97(92)114)103-84-45-23-22-41-80(84)85-54-49-72-39-30-40-73-50-55-87(103)104(85)102(72)73)53-57-93(98)113-105-99(116)64-77(112(7,8)9)65-100(105)117(107-90(70-35-18-12-19-36-70)62-76(111(4,5)6)63-91(107)71-37-20-13-21-38-71)108-86-56-52-79(67-101(86)118-109(108)113)115-94-46-27-24-42-81(94)82-43-25-28-47-95(82)115/h10-67H,1-9H3/i53D,57D,66D.

What are the key properties of 5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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 1532.84 g/mol, XLogP of 29.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-benzo[b]pyren-6-ylcarbazol-9-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-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 176828801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).