8-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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

C98H90BN3S — CID 172526688

About 8-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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 172526688) has the molecular formula C98H90BN3S and a molecular weight of 1352.70 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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: 172526688
• Molecular Formula: C98H90BN3S
• Molecular Weight: 1352.70 g/mol
• Exact Mass: 1351.69
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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: CC(C)(C)c1cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4ccccc4-c4ccccc4)c4cc(-c5cccc6sc7ccccc7c56)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C98H90BN3S/c1-94(2,3)67-43-48-83-78(56-67)79-57-68(95(4,5)6)44-49-84(79)100(83)72-45-46-80-86(60-72)101(82-39-27-25-36-73(82)61-30-19-16-20-31-61)87-53-66(74-38-29-41-90-91(74)75-37-26-28-40-89(75)103-90)54-88-92(87)99(80)81-52-64(65-50-69(96(7,8)9)55-70(51-65)97(10,11)12)42-47-85(81)102(88)93-76(62-32-21-17-22-33-62)58-71(98(13,14)15)59-77(93)63-34-23-18-24-35-63/h16-60H,1-15H3
• InChIKey: NTZGNNLIRPBOBT-UHFFFAOYSA-N
• XLogP: 26.06
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1352.70
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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 172526688) is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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 CC(C)(C)c1cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4ccccc4-c4ccccc4)c4cc(-c5cccc6sc7ccccc7c56)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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 NTZGNNLIRPBOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H90BN3S/c1-94(2,3)67-43-48-83-78(56-67)79-57-68(95(4,5)6)44-49-84(79)100(83)72-45-46-80-86(60-72)101(82-39-27-25-36-73(82)61-30-19-16-20-31-61)87-53-66(74-38-29-41-90-91(74)75-37-26-28-40-89(75)103-90)54-88-92(87)99(80)81-52-64(65-50-69(96(7,8)9)55-70(51-65)97(10,11)12)42-47-85(81)102(88)93-76(62-32-21-17-22-33-62)58-71(98(13,14)15)59-77(93)63-34-23-18-24-35-63/h16-60H,1-15H3.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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 1352.70 g/mol, XLogP of 26.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzothiophen-1-yl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2-phenylphenyl)-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 172526688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).