12-(4-tert-butyldibenzofuran-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

C67H75BN2OS — CID 167371376

About 12-(4-tert-butyldibenzofuran-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-(4-tert-butyldibenzofuran-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 167371376) has the molecular formula C67H75BN2OS and a molecular weight of 967.23 g/mol. Its IUPAC name is 12-(4-tert-butyldibenzofuran-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-(4-tert-butyldibenzofuran-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: 167371376
• Molecular Formula: C67H75BN2OS
• Molecular Weight: 967.23 g/mol
• Exact Mass: 966.57
• IUPAC Name: 12-(4-tert-butyldibenzofuran-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(c1ccc(C(C)(C)C)c4oc5ccccc5c14)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/C67H75BN2OS/c1-38-31-52-57-53(32-38)70(50-24-23-43(61(2,3)4)59-56(50)40-19-17-18-20-54(40)71-59)51-36-47-46(65(11,12)28-29-66(47,13)14)35-49(51)68(57)60-58(41-34-45-48(37-55(41)72-60)67(15,16)30-27-64(45,9)10)69(52)39-21-22-42-44(33-39)63(7,8)26-25-62(42,5)6/h17-24,31-37H,25-30H2,1-16H3
• InChIKey: CCCVYIDXBLLSLS-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.23
LogP ≤ 5	17.54
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-(4-tert-butyldibenzofuran-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-(4-tert-butyldibenzofuran-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 167371376) is 12-(4-tert-butyldibenzofuran-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-(4-tert-butyldibenzofuran-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-(4-tert-butyldibenzofuran-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(c1ccc(C(C)(C)C)c4oc5ccccc5c14)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-(4-tert-butyldibenzofuran-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 CCCVYIDXBLLSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H75BN2OS/c1-38-31-52-57-53(32-38)70(50-24-23-43(61(2,3)4)59-56(50)40-19-17-18-20-54(40)71-59)51-36-47-46(65(11,12)28-29-66(47,13)14)35-49(51)68(57)60-58(41-34-45-48(37-55(41)72-60)67(15,16)30-27-64(45,9)10)69(52)39-21-22-42-44(33-39)63(7,8)26-25-62(42,5)6/h17-24,31-37H,25-30H2,1-16H3.

What are the key properties of 12-(4-tert-butyldibenzofuran-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-(4-tert-butyldibenzofuran-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 967.23 g/mol, XLogP of 17.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyldibenzofuran-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 167371376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).