11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C108H83BN4S — CID 176828718

About 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176828718) has the molecular formula C108H83BN4S and a molecular weight of 1497.87 g/mol. Its IUPAC name is 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176828718
• Molecular Formula: C108H83BN4S
• Molecular Weight: 1497.87 g/mol
• Exact Mass: 1496.76
• IUPAC Name: 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccc5ccc6cccc7ccc4c5c67)c([2H])c([2H])c32)c([2H])c2c1B1c3sc4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)c(-c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c(c31)N2
• InChI: InChI=1S/C108H83BN4S/c1-106(2,3)73-58-83(65-29-14-10-15-30-65)99(84(59-73)66-31-16-11-17-32-66)100-88(108(7,8)9)64-95-101-102(100)110-90-62-75(111-93-44-27-24-41-80(93)87-57-72(49-56-94(87)111)77-52-47-71-46-45-69-37-28-38-70-48-53-81(77)98(71)97(69)70)51-55-89(90)109(101)105-104(82-54-50-76(63-96(82)114-105)112-91-42-25-22-39-78(91)79-40-23-26-43-92(79)112)113(95)103-85(67-33-18-12-19-34-67)60-74(107(4,5)6)61-86(103)68-35-20-13-21-36-68/h10-64,110H,1-9H3/i22D,23D,24D,25D,26D,27D,39D,40D,41D,42D,43D,44D,49D,51D,55D,56D,57D,62D
• InChIKey: UGEALHQNYBMVGQ-BGECPKDDSA-N
• XLogP: 28.24
• TPSA: 25.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1497.87
LogP ≤ 5	28.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 176828718) is 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccc5ccc6cccc7ccc4c5c67)c([2H])c([2H])c32)c([2H])c2c1B1c3sc4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)c(-c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c(c31)N2.

What is the InChIKey of 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is UGEALHQNYBMVGQ-BGECPKDDSA-N. The full InChI is InChI=1S/C108H83BN4S/c1-106(2,3)73-58-83(65-29-14-10-15-30-65)99(84(59-73)66-31-16-11-17-32-66)100-88(108(7,8)9)64-95-101-102(100)110-90-62-75(111-93-44-27-24-41-80(93)87-57-72(49-56-94(87)111)77-52-47-71-46-45-69-37-28-38-70-48-53-81(77)98(71)97(69)70)51-55-89(90)109(101)105-104(82-54-50-76(63-96(82)114-105)112-91-42-25-22-39-78(91)79-40-23-26-43-92(79)112)113(95)103-85(67-33-18-12-19-34-67)60-74(107(4,5)6)61-86(103)68-35-20-13-21-36-68/h10-64,110H,1-9H3/i22D,23D,24D,25D,26D,27D,39D,40D,41D,42D,43D,44D,49D,51D,55D,56D,57D,62D.

What are the key properties of 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 1497.87 g/mol, XLogP of 28.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-10,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6-trideuterio-5-(1,2,3,4,5,7,8-heptadeuterio-6-pyren-1-ylcarbazol-9-yl)-19-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176828718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).