8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C102H81BN4S — CID 176585834

About 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176585834) has the molecular formula C102H81BN4S and a molecular weight of 1415.74 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176585834
• Molecular Formula: C102H81BN4S
• Molecular Weight: 1415.74 g/mol
• Exact Mass: 1414.69
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2N4c2cccc3c2sc2c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc23)c([2H])c1[2H]
• InChI: InChI=1S/C102H81BN4S/c1-100(2,3)71-48-53-88-83(58-71)84-59-72(101(4,5)6)49-54-89(84)105(88)75-62-94-96-95(63-75)107(97-81(66-33-19-12-20-34-66)60-73(102(7,8)9)61-82(97)67-35-21-13-22-36-67)93-56-69(65-31-17-11-18-32-65)47-52-86(93)103(96)85-51-46-68(64-29-15-10-16-30-64)55-92(85)106(94)90-44-28-42-80-79-41-27-40-76(98(79)108-99(80)90)70-45-50-78-77-39-25-26-43-87(77)104(91(78)57-70)74-37-23-14-24-38-74/h10-63H,1-9H3/i10D,11D,15D,16D,17D,18D,29D,30D,31D,32D
• InChIKey: AIPSVXVQOWDPBM-HLTZZFFPSA-N
• XLogP: 26.56
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1415.74
LogP ≤ 5	26.56
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 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176585834) is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2N4c2cccc3c2sc2c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc23)c([2H])c1[2H].

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is AIPSVXVQOWDPBM-HLTZZFFPSA-N. The full InChI is InChI=1S/C102H81BN4S/c1-100(2,3)71-48-53-88-83(58-71)84-59-72(101(4,5)6)49-54-89(84)105(88)75-62-94-96-95(63-75)107(97-81(66-33-19-12-20-34-66)60-73(102(7,8)9)61-82(97)67-35-21-13-22-36-67)93-56-69(65-31-17-11-18-32-65)47-52-86(93)103(96)85-51-46-68(64-29-15-10-16-30-64)55-92(85)106(94)90-44-28-42-80-79-41-27-40-76(98(79)108-99(80)90)70-45-50-78-77-39-25-26-43-87(77)104(91(78)57-70)74-37-23-14-24-38-74/h10-63H,1-9H3/i10D,11D,15D,16D,17D,18D,29D,30D,31D,32D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1415.74 g/mol, XLogP of 26.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(9-phenylcarbazol-2-yl)dibenzothiophen-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176585834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).