26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene

C53H51BN2S2 — CID 168794622

About 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene

26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene (PubChem CID 168794622) has the molecular formula C53H51BN2S2 and a molecular weight of 790.95 g/mol. Its IUPAC name is 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene.

Molecular Properties

• Compound Name: 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene
• PubChem CID: 168794622
• Molecular Formula: C53H51BN2S2
• Molecular Weight: 790.95 g/mol
• Exact Mass: 790.36
• IUPAC Name: 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc4c5c3B(c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3C4(C)C)c3sc4cc5c(cc4c32)sc2ccccc25)cc1
• InChI: InChI=1S/C53H51BN2S2/c1-50(2,3)30-16-20-33(21-17-30)55-42-25-22-37-48-46(42)54(49-47(55)36-29-44-35(28-45(36)58-49)34-14-12-13-15-43(34)57-44)39-27-32(52(7,8)9)19-24-41(39)56(48)40-23-18-31(51(4,5)6)26-38(40)53(37,10)11/h12-29H,1-11H3
• InChIKey: AZMYTDJIQWVZRB-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.95
LogP ≤ 5	13.88
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 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene?

The IUPAC name of 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene (CID 168794622) is 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene.

What is the SMILES notation for 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene?

The canonical SMILES for 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene is CC(C)(C)c1ccc(N2c3ccc4c5c3B(c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3C4(C)C)c3sc4cc5c(cc4c32)sc2ccccc25)cc1.

What is the InChIKey of 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene?

The InChIKey is AZMYTDJIQWVZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51BN2S2/c1-50(2,3)30-16-20-33(21-17-30)55-42-25-22-37-48-46(42)54(49-47(55)36-29-44-35(28-45(36)58-49)34-14-12-13-15-43(34)57-44)39-27-32(52(7,8)9)19-24-41(39)56(48)40-23-18-31(51(4,5)6)26-38(40)53(37,10)11/h12-29H,1-11H3.

What are the key properties of 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene?

26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene has a molecular weight of 790.95 g/mol, XLogP of 13.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26,34-ditert-butyl-18-(4-tert-butylphenyl)-23,23-dimethyl-3,13-dithia-18,30-diaza-1-boradecacyclo[20.14.2.02,17.04,16.06,14.07,12.019,37.024,29.030,38.031,36]octatriaconta-2(17),4(16),5,7,9,11,14,19(37),20,22(38),24(29),25,27,31(36),32,34-hexadecaene is sourced from PubChem (CID 168794622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).