37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene

C59H47BN2OS — CID 174128393

About 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene

37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene (PubChem CID 174128393) has the molecular formula C59H47BN2OS and a molecular weight of 842.92 g/mol. Its IUPAC name is 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene
• PubChem CID: 174128393
• Molecular Formula: C59H47BN2OS
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.35
• IUPAC Name: 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5ccc6oc7ccccc7c6c5c5ccc(c3c54)-c3cc4c(cc32)-c2ccc(C(C)(C)C)cc2C4(C)C)cc1
• InChI: InChI=1S/C59H47BN2OS/c1-57(2,3)32-17-20-34(21-18-32)62-47-29-40-35-22-19-33(58(4,5)6)27-43(35)59(7,8)44(40)28-41(47)37-23-24-39-53-46(25-26-50-54(53)38-14-9-11-15-49(38)63-50)61-48-30-42-36-13-10-12-16-51(36)64-52(42)31-45(48)60(62)55(37)56(39)61/h9-31H,1-8H3
• InChIKey: MVAVGKIHJHKXPX-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.92
LogP ≤ 5	15.19
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 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene?

The IUPAC name of 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene (CID 174128393) is 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene.

What is the SMILES notation for 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene?

The canonical SMILES for 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5ccc6oc7ccccc7c6c5c5ccc(c3c54)-c3cc4c(cc32)-c2ccc(C(C)(C)C)cc2C4(C)C)cc1.

What is the InChIKey of 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene?

The InChIKey is MVAVGKIHJHKXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN2OS/c1-57(2,3)32-17-20-34(21-18-32)62-47-29-40-35-22-19-33(58(4,5)6)27-43(35)59(7,8)44(40)28-41(47)37-23-24-39-53-46(25-26-50-54(53)38-14-9-11-15-49(38)63-50)61-48-30-42-36-13-10-12-16-51(36)64-52(42)31-45(48)60(62)55(37)56(39)61/h9-31H,1-8H3.

What are the key properties of 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene?

37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene has a molecular weight of 842.92 g/mol, XLogP of 15.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 37-tert-butyl-30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene is sourced from PubChem (CID 174128393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).