8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C64H53BN2O2S — CID 171049510

About 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 171049510) has the molecular formula C64H53BN2O2S and a molecular weight of 925.02 g/mol. Its IUPAC name is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 171049510
• Molecular Formula: C64H53BN2O2S
• Molecular Weight: 925.02 g/mol
• Exact Mass: 924.39
• IUPAC Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(-c3ccc5c(c3)sc3ccccc35)ccc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCO4
• InChI: InChI=1S/C64H53BN2O2S/c1-39-29-56-62-57(30-39)67(49-32-44(40-17-23-46(24-18-40)63(2,3)4)31-45(33-49)41-19-25-47(26-20-41)64(5,6)7)54-28-22-42(43-21-27-51-50-15-11-12-16-60(50)70-61(51)35-43)34-52(54)65(62)53-36-58-59(69-38-68-58)37-55(53)66(56)48-13-9-8-10-14-48/h8-37H,38H2,1-7H3
• InChIKey: XDFWBKYXKQLZRJ-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.02
LogP ≤ 5	15.77
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-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 171049510) is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(-c3ccc5c(c3)sc3ccccc35)ccc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCO4.

What is the InChIKey of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is XDFWBKYXKQLZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53BN2O2S/c1-39-29-56-62-57(30-39)67(49-32-44(40-17-23-46(24-18-40)63(2,3)4)31-45(33-49)41-19-25-47(26-20-41)64(5,6)7)54-28-22-42(43-21-27-51-50-15-11-12-16-60(50)70-61(51)35-43)34-52(54)65(62)53-36-58-59(69-38-68-58)37-55(53)66(56)48-13-9-8-10-14-48/h8-37H,38H2,1-7H3.

What are the key properties of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 925.02 g/mol, XLogP of 15.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 171049510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).