15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene

C66H73BN2S2 — CID 167373877

About 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene

15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167373877) has the molecular formula C66H73BN2S2 and a molecular weight of 969.27 g/mol. Its IUPAC name is 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167373877
• Molecular Formula: C66H73BN2S2
• Molecular Weight: 969.27 g/mol
• Exact Mass: 968.53
• IUPAC Name: 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C66H73BN2S2/c1-60(2,3)38-31-52-56-53(32-38)69(50-21-18-20-41-40-19-16-17-22-54(40)70-58(41)50)57-42-34-45-48(66(14,15)30-27-63(45,8)9)37-55(42)71-59(57)67(56)49-35-46-47(65(12,13)29-28-64(46,10)11)36-51(49)68(52)39-23-24-43-44(33-39)62(6,7)26-25-61(43,4)5/h16-24,31-37H,25-30H2,1-15H3
• InChIKey: OPEBFQIRWBSYKO-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.27
LogP ≤ 5	17.70
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 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene (CID 167373877) is 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene is CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is OPEBFQIRWBSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H73BN2S2/c1-60(2,3)38-31-52-56-53(32-38)69(50-21-18-20-41-40-19-16-17-22-54(40)70-58(41)50)57-42-34-45-48(66(14,15)30-27-63(45,8)9)37-55(42)71-59(57)67(56)49-35-46-47(65(12,13)29-28-64(46,10)11)36-51(49)68(52)39-23-24-43-44(33-39)62(6,7)26-25-61(43,4)5/h16-24,31-37H,25-30H2,1-15H3.

What are the key properties of 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene?

15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 969.27 g/mol, XLogP of 17.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167373877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).