28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene

C65H59BN2OS — CID 168794420

About 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene

28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene (PubChem CID 168794420) has the molecular formula C65H59BN2OS and a molecular weight of 927.08 g/mol. Its IUPAC name is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene.

Molecular Properties

• Compound Name: 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene
• PubChem CID: 168794420
• Molecular Formula: C65H59BN2OS
• Molecular Weight: 927.08 g/mol
• Exact Mass: 926.44
• IUPAC Name: 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cccc7oc8ccccc8c57)cc2c43)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C65H59BN2OS/c1-62(2,3)39-23-28-42(29-24-39)67-52-32-27-41(64(7,8)9)35-51(52)66-59-53(67)33-38(44-19-16-22-56-58(44)46-18-13-15-21-55(46)69-56)34-54(59)68(43-30-25-40(26-31-43)63(4,5)6)60-48-36-47-45-17-12-14-20-49(45)65(10,11)50(47)37-57(48)70-61(60)66/h12-37H,1-11H3
• InChIKey: YMAOWKYCHFOIPE-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.08
LogP ≤ 5	16.75
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-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene?

The IUPAC name of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene (CID 168794420) is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene.

What is the SMILES notation for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene?

The canonical SMILES for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cccc7oc8ccccc8c57)cc2c43)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene?

The InChIKey is YMAOWKYCHFOIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59BN2OS/c1-62(2,3)39-23-28-42(29-24-39)67-52-32-27-41(64(7,8)9)35-51(52)66-59-53(67)33-38(44-19-16-22-56-58(44)46-18-13-15-21-55(46)69-56)34-54(59)68(43-30-25-40(26-31-43)63(4,5)6)60-48-36-47-45-17-12-14-20-49(45)65(10,11)50(47)37-57(48)70-61(60)66/h12-37H,1-11H3.

What are the key properties of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene?

28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene has a molecular weight of 927.08 g/mol, XLogP of 16.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-21-dibenzofuran-1-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),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene is sourced from PubChem (CID 168794420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).