28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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

C59H57BN2S — CID 168794459

About 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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)-7,7-dimethyl-20-phenyl-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 168794459) has the molecular formula C59H57BN2S and a molecular weight of 837.00 g/mol. Its IUPAC name is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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)-7,7-dimethyl-20-phenyl-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: 168794459
• Molecular Formula: C59H57BN2S
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.43
• IUPAC Name: 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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)c4c(-c5ccccc5)ccc2c43)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C59H57BN2S/c1-56(2,3)37-21-26-40(27-22-37)61-49-31-25-39(58(7,8)9)33-48(49)60-52-50(61)32-30-42(36-17-13-12-14-18-36)53(52)62(41-28-23-38(24-29-41)57(4,5)6)54-45-34-44-43-19-15-16-20-46(43)59(10,11)47(44)35-51(45)63-55(54)60/h12-35H,1-11H3
• InChIKey: XJDVFJUJAHWJHQ-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	14.85
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 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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)-7,7-dimethyl-20-phenyl-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 168794459) is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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)-7,7-dimethyl-20-phenyl-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)-7,7-dimethyl-20-phenyl-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)c4c(-c5ccccc5)ccc2c43)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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 XJDVFJUJAHWJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57BN2S/c1-56(2,3)37-21-26-40(27-22-37)61-49-31-25-39(58(7,8)9)33-48(49)60-52-50(61)32-30-42(36-17-13-12-14-18-36)53(52)62(41-28-23-38(24-29-41)57(4,5)6)54-45-34-44-43-19-15-16-20-46(43)59(10,11)47(44)35-51(45)63-55(54)60/h12-35H,1-11H3.

What are the key properties of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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)-7,7-dimethyl-20-phenyl-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 837.00 g/mol, XLogP of 14.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-20-phenyl-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 168794459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).