17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene

C52H42BNS2 — CID 174008147

About 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene

17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene (PubChem CID 174008147) has the molecular formula C52H42BNS2 and a molecular weight of 755.86 g/mol. Its IUPAC name is 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
• PubChem CID: 174008147
• Molecular Formula: C52H42BNS2
• Molecular Weight: 755.86 g/mol
• Exact Mass: 755.29
• IUPAC Name: 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccccc3B3c4sc5ccc(C(C)(C)C)cc5c4-c4cc(-c5ccc6sc7ccccc7c6c5)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C52H42BNS2/c1-51(2,3)34-21-23-42(37(29-34)31-14-8-7-9-15-31)54-43-18-12-11-17-41(43)53-49-40(48-39-30-35(52(4,5)6)22-25-47(39)56-50(48)53)27-33(28-44(49)54)32-20-24-46-38(26-32)36-16-10-13-19-45(36)55-46/h7-30H,1-6H3
• InChIKey: OBHLUNUOHHMVGQ-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.86
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The IUPAC name of 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene (CID 174008147) is 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene.

What is the SMILES notation for 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The canonical SMILES for 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene is CC(C)(C)c1ccc(N2c3ccccc3B3c4sc5ccc(C(C)(C)C)cc5c4-c4cc(-c5ccc6sc7ccccc7c6c5)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The InChIKey is OBHLUNUOHHMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BNS2/c1-51(2,3)34-21-23-42(37(29-34)31-14-8-7-9-15-31)54-43-18-12-11-17-41(43)53-49-40(48-39-30-35(52(4,5)6)22-25-47(39)56-50(48)53)27-33(28-44(49)54)32-20-24-46-38(26-32)36-16-10-13-19-45(36)55-46/h7-30H,1-6H3.

What are the key properties of 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene has a molecular weight of 755.86 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene is sourced from PubChem (CID 174008147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).