18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene

C60H47BN2S — CID 174127483

About 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene

18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene (PubChem CID 174127483) has the molecular formula C60H47BN2S and a molecular weight of 838.93 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene.

Molecular Properties

• Compound Name: 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
• PubChem CID: 174127483
• Molecular Formula: C60H47BN2S
• Molecular Weight: 838.93 g/mol
• Exact Mass: 838.36
• IUPAC Name: 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3sc4ccccc4c3cc2B2c3c(cc(-c4ccccc4)cc31)-c1cc3ccccc3cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C60H47BN2S/c1-36-28-41(59(2,3)4)24-27-52(36)62-54-35-57-47(45-21-13-15-23-56(45)64-57)34-51(54)61-58-48(30-40(32-55(58)62)37-16-8-7-9-17-37)46-29-38-18-10-11-19-39(38)31-53(46)63(61)42-25-26-44-43-20-12-14-22-49(43)60(5,6)50(44)33-42/h7-35H,1-6H3
• InChIKey: CICYHWRPCYRVCL-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.93
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?

The IUPAC name of 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene (CID 174127483) is 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene.

What is the SMILES notation for 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?

The canonical SMILES for 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene is Cc1cc(C(C)(C)C)ccc1N1c2cc3sc4ccccc4c3cc2B2c3c(cc(-c4ccccc4)cc31)-c1cc3ccccc3cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?

The InChIKey is CICYHWRPCYRVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2S/c1-36-28-41(59(2,3)4)24-27-52(36)62-54-35-57-47(45-21-13-15-23-56(45)64-57)34-51(54)61-58-48(30-40(32-55(58)62)37-16-8-7-9-17-37)46-29-38-18-10-11-19-39(38)31-53(46)63(61)42-25-26-44-43-20-12-14-22-49(43)60(5,6)50(44)33-42/h7-35H,1-6H3.

What are the key properties of 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?

18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene has a molecular weight of 838.93 g/mol, XLogP of 15.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-methylphenyl)-2-(9,9-dimethylfluoren-2-yl)-15-phenyl-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5,7,9,11,13(32),14,16,19,21(29),23,25,27,30-tetradecaene is sourced from PubChem (CID 174127483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).