6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene

C55H59BN2OS — CID 169287223

About 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene

6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene (PubChem CID 169287223) has the molecular formula C55H59BN2OS and a molecular weight of 806.97 g/mol. Its IUPAC name is 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene
• PubChem CID: 169287223
• Molecular Formula: C55H59BN2OS
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.44
• IUPAC Name: 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c(cc(C(C)(C)C)cc42)-c2cc(C(C)(C)C)cc4c2N3c2ccc3c(c2O4)C(C)(C)c2ccccc2S3)cc1
• InChI: InChI=1S/C55H59BN2OS/c1-51(2,3)32-19-22-36(23-20-32)57-42-29-33(52(4,5)6)21-24-40(42)56-48-37(27-34(30-43(48)57)53(7,8)9)38-28-35(54(10,11)12)31-44-49(38)58(56)41-25-26-46-47(50(41)59-44)55(13,14)39-17-15-16-18-45(39)60-46/h15-31H,1-14H3
• InChIKey: PMQLZKOFVHBQBV-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	14.48
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 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene?

The IUPAC name of 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene (CID 169287223) is 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene?

The canonical SMILES for 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c(cc(C(C)(C)C)cc42)-c2cc(C(C)(C)C)cc4c2N3c2ccc3c(c2O4)C(C)(C)c2ccccc2S3)cc1.

What is the InChIKey of 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene?

The InChIKey is PMQLZKOFVHBQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59BN2OS/c1-51(2,3)32-19-22-36(23-20-32)57-42-29-33(52(4,5)6)21-24-40(42)56-48-37(27-34(30-43(48)57)53(7,8)9)38-28-35(54(10,11)12)31-44-49(38)58(56)41-25-26-46-47(50(41)59-44)55(13,14)39-17-15-16-18-45(39)60-46/h15-31H,1-14H3.

What are the key properties of 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene?

6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene has a molecular weight of 806.97 g/mol, XLogP of 14.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 169287223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).