26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene

C66H60BN3OS — CID 168806281

About 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene

26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene (PubChem CID 168806281) has the molecular formula C66H60BN3OS and a molecular weight of 954.11 g/mol. Its IUPAC name is 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene
• PubChem CID: 168806281
• Molecular Formula: C66H60BN3OS
• Molecular Weight: 954.11 g/mol
• Exact Mass: 953.46
• IUPAC Name: 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1N4c1ccccc1
• InChI: InChI=1S/C66H60BN3OS/c1-39-33-55-59-56(34-39)70(52-25-18-22-44-43-21-14-17-26-57(43)71-61(44)52)54-38-53-49(66(9,10)47-23-15-16-24-51(47)68(53)41-19-12-11-13-20-41)37-50(54)67(59)62-60(45-35-40(63(2,3)4)27-30-58(45)72-62)69(55)42-28-29-46-48(36-42)65(7,8)32-31-64(46,5)6/h11-30,33-38H,31-32H2,1-10H3
• InChIKey: YMZOFMLXQDPKPV-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.11
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene?

The IUPAC name of 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene (CID 168806281) is 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene.

What is the SMILES notation for 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene?

The canonical SMILES for 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1N4c1ccccc1.

What is the InChIKey of 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene?

The InChIKey is YMZOFMLXQDPKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60BN3OS/c1-39-33-55-59-56(34-39)70(52-25-18-22-44-43-21-14-17-26-57(43)71-61(44)52)54-38-53-49(66(9,10)47-23-15-16-24-51(47)68(53)41-19-12-11-13-20-41)37-50(54)67(59)62-60(45-35-40(63(2,3)4)27-30-58(45)72-62)69(55)42-28-29-46-48(36-42)65(7,8)32-31-64(46,5)6/h11-30,33-38H,31-32H2,1-10H3.

What are the key properties of 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene?

26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene has a molecular weight of 954.11 g/mol, XLogP of 16.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene is sourced from PubChem (CID 168806281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).