12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C63H67BN2OS — CID 167371649

About 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167371649) has the molecular formula C63H67BN2OS and a molecular weight of 911.12 g/mol. Its IUPAC name is 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167371649
• Molecular Formula: C63H67BN2OS
• Molecular Weight: 911.12 g/mol
• Exact Mass: 910.51
• IUPAC Name: 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc4c(cc1B3c1sc3cc5c(cc3c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C63H67BN2OS/c1-36-29-49-55-50(30-36)66(47-18-16-20-52-54(47)38-17-14-15-19-51(38)67-52)48-34-44-43(61(8,9)26-27-62(44,10)11)33-46(48)64(55)57-56(39-32-42-45(35-53(39)68-57)63(12,13)28-25-60(42,6)7)65(49)37-21-22-40-41(31-37)59(4,5)24-23-58(40,2)3/h14-22,29-35H,23-28H2,1-13H3
• InChIKey: NCAFTPZWLRFZET-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.12
LogP ≤ 5	16.24
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 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167371649) is 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc4c(cc1B3c1sc3cc5c(cc3c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is NCAFTPZWLRFZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H67BN2OS/c1-36-29-49-55-50(30-36)66(47-18-16-20-52-54(47)38-17-14-15-19-51(38)67-52)48-34-44-43(61(8,9)26-27-62(44,10)11)33-46(48)64(55)57-56(39-32-42-45(35-53(39)68-57)63(12,13)28-25-60(42,6)7)65(49)37-21-22-40-41(31-37)59(4,5)24-23-58(40,2)3/h14-22,29-35H,23-28H2,1-13H3.

What are the key properties of 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 911.12 g/mol, XLogP of 16.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167371649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).