18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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

C73H79BN2OS — CID 163603647

About 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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

18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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 163603647) has the molecular formula C73H79BN2OS and a molecular weight of 1043.33 g/mol. Its IUPAC name is 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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: 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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: 163603647
• Molecular Formula: C73H79BN2OS
• Molecular Weight: 1043.33 g/mol
• Exact Mass: 1042.60
• IUPAC Name: 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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(c1ccc4sc5ccc(C(C)(C)C)cc5c4c1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C73H79BN2OS/c1-42-32-59-64-60(33-42)76(57-39-53-50(68(5,6)26-29-71(53,11)12)36-46(57)43-20-18-17-19-21-43)58-40-54-52(70(9,10)28-30-72(54,13)14)38-56(58)74(64)66-65(49-37-51-55(41-61(49)77-66)73(15,16)31-27-69(51,7)8)75(59)45-23-25-63-48(35-45)47-34-44(67(2,3)4)22-24-62(47)78-63/h17-25,32-41H,26-31H2,1-16H3
• InChIKey: GZXCGTWXEZWEFS-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.33
LogP ≤ 5	19.20
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 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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 163603647) is 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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(c1ccc4sc5ccc(C(C)(C)C)cc5c4c1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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 GZXCGTWXEZWEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H79BN2OS/c1-42-32-59-64-60(33-42)76(57-39-53-50(68(5,6)26-29-71(53,11)12)36-46(57)43-20-18-17-19-21-43)58-40-54-52(70(9,10)28-30-72(54,13)14)38-56(58)74(64)66-65(49-37-51-55(41-61(49)77-66)73(15,16)31-27-69(51,7)8)75(59)45-23-25-63-48(35-45)47-34-44(67(2,3)4)22-24-62(47)78-63/h17-25,32-41H,26-31H2,1-16H3.

What are the key properties of 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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?

18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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 1043.33 g/mol, XLogP of 19.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(8-tert-butyldibenzothiophen-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-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 163603647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).