28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(trifluoromethyl)-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

C54H52BF3N2S — CID 168794579

About 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(trifluoromethyl)-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-21-(trifluoromethyl)-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 168794579) has the molecular formula C54H52BF3N2S and a molecular weight of 828.90 g/mol. Its IUPAC name is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(trifluoromethyl)-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-21-(trifluoromethyl)-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: 168794579
• Molecular Formula: C54H52BF3N2S
• Molecular Weight: 828.90 g/mol
• Exact Mass: 828.39
• IUPAC Name: 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(trifluoromethyl)-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(C(F)(F)F)cc2c43)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C54H52BF3N2S/c1-50(2,3)31-16-21-35(22-17-31)59-43-25-20-33(52(7,8)9)26-42(43)55-47-44(59)27-34(54(56,57)58)28-45(47)60(36-23-18-32(19-24-36)51(4,5)6)48-39-29-38-37-14-12-13-15-40(37)53(10,11)41(38)30-46(39)61-49(48)55/h12-30H,1-11H3
• InChIKey: PYEPTFSQEDOXSA-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.90
LogP ≤ 5	14.20
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-21-(trifluoromethyl)-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-21-(trifluoromethyl)-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 168794579) is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(trifluoromethyl)-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-21-(trifluoromethyl)-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-21-(trifluoromethyl)-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(C(F)(F)F)cc2c43)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(trifluoromethyl)-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 PYEPTFSQEDOXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52BF3N2S/c1-50(2,3)31-16-21-35(22-17-31)59-43-25-20-33(52(7,8)9)26-42(43)55-47-44(59)27-34(54(56,57)58)28-45(47)60(36-23-18-32(19-24-36)51(4,5)6)48-39-29-38-37-14-12-13-15-40(37)53(10,11)41(38)30-46(39)61-49(48)55/h12-30H,1-11H3.

What are the key properties of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(trifluoromethyl)-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-21-(trifluoromethyl)-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 828.90 g/mol, XLogP of 14.20, 2 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-21-(trifluoromethyl)-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 168794579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).