37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene

C59H47BN2OS — CID 174122222

About 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene

37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene (PubChem CID 174122222) 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)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene
• PubChem CID: 174122222
• Molecular Formula: C59H47BN2OS
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.35
• IUPAC Name: 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7oc8ccccc8c7cc6c6ccc(c3c64)-c3cc4c(cc32)C(C)(C)c2cc(C(C)(C)C)ccc2-4)sc2ccccc25)cc1
• InChI: InChI=1S/C59H47BN2OS/c1-57(2,3)32-17-20-34(21-18-32)62-49-29-46-40(35-22-19-33(58(4,5)6)25-45(35)59(46,7)8)26-41(49)38-23-24-39-42-27-43-36-13-9-11-15-51(36)63-52(43)30-48(42)61-50-31-54-44(37-14-10-12-16-53(37)64-54)28-47(50)60(62)55(38)56(39)61/h9-31H,1-8H3
• InChIKey: VNVGOZYYHIMQJC-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)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene?

The IUPAC name of 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene (CID 174122222) is 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene.

What is the SMILES notation for 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene?

The canonical SMILES for 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7oc8ccccc8c7cc6c6ccc(c3c64)-c3cc4c(cc32)C(C)(C)c2cc(C(C)(C)C)ccc2-4)sc2ccccc25)cc1.

What is the InChIKey of 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene?

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

What are the key properties of 37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene?

37-tert-butyl-30-(4-tert-butylphenyl)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(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)-34,34-dimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),35(40),36,38,42,44(48),45-henicosaene is sourced from PubChem (CID 174122222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).