12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]

C67H53BN2S — CID 165165214

About 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]

12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] (PubChem CID 165165214) has the molecular formula C67H53BN2S and a molecular weight of 929.05 g/mol. Its IUPAC name is 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane].

Molecular Properties

• Compound Name: 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
• PubChem CID: 165165214
• Molecular Formula: C67H53BN2S
• Molecular Weight: 929.05 g/mol
• Exact Mass: 928.40
• IUPAC Name: 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
• SMILES: CCc1ccc(-c2ccc3c(c2)B2c4cccc5c4N(c4ccccc4C54C5CC6CC(C5)CC4C6)c4cc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)cc(c42)N3c2ccccc2C)cc1
• InChI: InChI=1S/C67H53BN2S/c1-3-41-22-24-44(25-23-41)48-26-28-60-57(37-48)68-56-18-11-17-55-66(56)70(59-20-8-6-16-54(59)67(55)50-31-42-30-43(33-50)34-51(67)32-42)62-39-49(38-61(65(62)68)69(60)58-19-7-4-12-40(58)2)46-14-10-13-45(35-46)47-27-29-64-53(36-47)52-15-5-9-21-63(52)71-64/h4-29,35-39,42-43,50-51H,3,30-34H2,1-2H3
• InChIKey: HWTNIHLQNDYPAN-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.05
LogP ≤ 5	16.06
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 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

The IUPAC name of 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] (CID 165165214) is 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane].

What is the SMILES notation for 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

The canonical SMILES for 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] is CCc1ccc(-c2ccc3c(c2)B2c4cccc5c4N(c4ccccc4C54C5CC6CC(C5)CC4C6)c4cc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)cc(c42)N3c2ccccc2C)cc1.

What is the InChIKey of 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

The InChIKey is HWTNIHLQNDYPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H53BN2S/c1-3-41-22-24-44(25-23-41)48-26-28-60-57(37-48)68-56-18-11-17-55-66(56)70(59-20-8-6-16-54(59)67(55)50-31-42-30-43(33-50)34-51(67)32-42)62-39-49(38-61(65(62)68)69(60)58-19-7-4-12-40(58)2)46-14-10-13-45(35-46)47-27-29-64-53(36-47)52-15-5-9-21-63(52)71-64/h4-29,35-39,42-43,50-51H,3,30-34H2,1-2H3.

What are the key properties of 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] has a molecular weight of 929.05 g/mol, XLogP of 16.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] is sourced from PubChem (CID 165165214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).