36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene

C59H47BN2OS — CID 174122898

About 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene

36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene (PubChem CID 174122898) has the molecular formula C59H47BN2OS and a molecular weight of 842.92 g/mol. Its IUPAC name is 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene
• PubChem CID: 174122898
• Molecular Formula: C59H47BN2OS
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.35
• IUPAC Name: 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7sc8ccccc8c7cc6c6ccc(c3c64)-c3cc4oc6ccc(C(C)(C)C)cc6c4cc32)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C59H47BN2OS/c1-57(2,3)32-17-20-34(21-18-32)62-49-28-43-42-25-33(58(4,5)6)19-24-51(42)63-52(43)29-41(49)37-22-23-38-40-26-44-36-14-10-12-16-53(36)64-54(44)31-48(40)61-50-30-46-39(27-47(50)60(62)55(37)56(38)61)35-13-9-11-15-45(35)59(46,7)8/h9-31H,1-8H3
• InChIKey: XNCBCKSCOPNXTN-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 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

The IUPAC name of 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene (CID 174122898) is 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene.

What is the SMILES notation for 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

The canonical SMILES for 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7sc8ccccc8c7cc6c6ccc(c3c64)-c3cc4oc6ccc(C(C)(C)C)cc6c4cc32)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

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

What are the key properties of 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(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 36-tert-butyl-30-(4-tert-butylphenyl)-19,19-dimethyl-40-oxa-11-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene is sourced from PubChem (CID 174122898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).