5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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

C98H72BNOS2 — CID 171596337

About 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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

5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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 171596337) has the molecular formula C98H72BNOS2 and a molecular weight of 1354.61 g/mol. Its IUPAC name is 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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: 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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: 171596337
• Molecular Formula: C98H72BNOS2
• Molecular Weight: 1354.61 g/mol
• Exact Mass: 1353.51
• IUPAC Name: 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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(-c2ccccc2)cc(-c2ccc3c(c2)Sc2cc(-c4cc(-c5ccccc5)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)cc2N4c2c(-c3cccc4oc5ccccc5c34)cccc2-c2cccc3sc4ccccc4c23)c1
• InChI: InChI=1S/C98H72BNOS2/c1-97(2,3)75-53-70(63-30-15-9-16-31-63)51-72(55-75)66-45-47-84-91(59-66)103-92-60-74(73-52-71(64-32-17-10-18-33-64)54-76(56-73)98(4,5)6)58-86-95(92)99(84)83-46-44-65(69-49-67(61-26-11-7-12-27-61)48-68(50-69)62-28-13-8-14-29-62)57-85(83)100(86)96-79(77-36-24-41-88-93(77)81-34-19-21-40-87(81)101-88)38-23-39-80(96)78-37-25-43-90-94(78)82-35-20-22-42-89(82)102-90/h7-60H,1-6H3
• InChIKey: IGBGIAFWJXOFOE-UHFFFAOYSA-N
• XLogP: 26.32
• TPSA: 16.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1354.61
LogP ≤ 5	26.32
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 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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 171596337) is 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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(-c2ccccc2)cc(-c2ccc3c(c2)Sc2cc(-c4cc(-c5ccccc5)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)cc2N4c2c(-c3cccc4oc5ccccc5c34)cccc2-c2cccc3sc4ccccc4c23)c1.

What is the InChIKey of 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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 IGBGIAFWJXOFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H72BNOS2/c1-97(2,3)75-53-70(63-30-15-9-16-31-63)51-72(55-75)66-45-47-84-91(59-66)103-92-60-74(73-52-71(64-32-17-10-18-33-64)54-76(56-73)98(4,5)6)58-86-95(92)99(84)83-46-44-65(69-49-67(61-26-11-7-12-27-61)48-68(50-69)62-28-13-8-14-29-62)57-85(83)100(86)96-79(77-36-24-41-88-93(77)81-34-19-21-40-87(81)101-88)38-23-39-80(96)78-37-25-43-90-94(78)82-35-20-22-42-89(82)102-90/h7-60H,1-6H3.

What are the key properties of 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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?

5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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 1354.61 g/mol, XLogP of 26.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-bis(3-tert-butyl-5-phenylphenyl)-14-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-17-(3,5-diphenylphenyl)-8-thia-14-aza-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 171596337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).