28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene

C55H47BN2OS — CID 168794565

About 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene

28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene (PubChem CID 168794565) has the molecular formula C55H47BN2OS and a molecular weight of 794.87 g/mol. Its IUPAC name is 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene.

Molecular Properties

• Compound Name: 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene
• PubChem CID: 168794565
• Molecular Formula: C55H47BN2OS
• Molecular Weight: 794.87 g/mol
• Exact Mass: 794.35
• IUPAC Name: 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)C)ccc3N4c3cccc4c3oc3ccccc34)c3sc4cc5c(cc4c32)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C55H47BN2OS/c1-53(2,3)32-23-26-34(27-24-32)57-44-19-14-20-45-49(44)56(52-50(57)39-30-38-35-15-9-11-18-40(35)55(7,8)41(38)31-48(39)60-52)42-29-33(54(4,5)6)25-28-43(42)58(45)46-21-13-17-37-36-16-10-12-22-47(36)59-51(37)46/h9-31H,1-8H3
• InChIKey: SBRMYYBGGAQQTH-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.87
LogP ≤ 5	13.78
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 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene?

The IUPAC name of 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene (CID 168794565) is 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene.

What is the SMILES notation for 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene?

The canonical SMILES for 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)C)ccc3N4c3cccc4c3oc3ccccc34)c3sc4cc5c(cc4c32)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene?

The InChIKey is SBRMYYBGGAQQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47BN2OS/c1-53(2,3)32-23-26-34(27-24-32)57-44-19-14-20-45-49(44)56(52-50(57)39-30-38-35-15-9-11-18-40(35)55(7,8)41(38)31-48(39)60-52)42-29-33(54(4,5)6)25-28-43(42)58(45)46-21-13-17-37-36-16-10-12-22-47(36)59-51(37)46/h9-31H,1-8H3.

What are the key properties of 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene?

28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene has a molecular weight of 794.87 g/mol, XLogP of 13.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene is sourced from PubChem (CID 168794565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).