37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene

C56H41BN2S3 — CID 174122762

IUPAC37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene
SMILESCC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7sc8ccccc8c7cc6c6ccc(c3c64)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)sc2ccccc25)cc1
InChIInChI=1S/C56H41BN2S3/c1-55(2,3)30-15-18-32(19-16-30)59-45-28-51-41(35-20-17-31(56(4,5)6)23-49(35)62-51)24-38(45)36-21-22-37-39-25-40-33-11-7-9-13-47(33)60-50(40)27-44(39)58-46-29-52-42(34-12-8-10-14-48(34)61-52)26-43(46)57(59)53(36)54(37)58/h7-29H,1-6H3
InChIKeyZNLGMYZXQUOKHQ-UHFFFAOYSA-N
MW848.97 g/mol
LogP15.72
Rot. Bonds1

About 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene

37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene (PubChem CID 174122762) has the molecular formula C56H41BN2S3 and a molecular weight of 848.97 g/mol. Its IUPAC name is 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene.

Molecular Properties

Compound Name37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene
PubChem CID174122762
Molecular FormulaC56H41BN2S3
Molecular Weight848.97 g/mol
Exact Mass848.25
IUPAC Name37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene
SMILESCC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7sc8ccccc8c7cc6c6ccc(c3c64)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)sc2ccccc25)cc1
InChIInChI=1S/C56H41BN2S3/c1-55(2,3)30-15-18-32(19-16-30)59-45-28-51-41(35-20-17-31(56(4,5)6)23-49(35)62-51)24-38(45)36-21-22-37-39-25-40-33-11-7-9-13-47(33)60-50(40)27-44(39)58-46-29-52-42(34-12-8-10-14-48(34)61-52)26-43(46)57(59)53(36)54(37)58/h7-29H,1-6H3
InChIKeyZNLGMYZXQUOKHQ-UHFFFAOYSA-N
XLogP15.72
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.97
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene with MolForge

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Related Compounds

46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene
CID 174123544
30-(4-tert-butylphenyl)-34-oxa-11,19-dithia-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(43),32,35,37,39,41,44(48),45-henicosaene
CID 174122730
36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]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 174122381
38-tert-butyl-46-(4-tert-butylphenyl)-11-oxa-25,42-dithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36(41),37,39,43-henicosaene
CID 174123130
40-tert-butyl-46-(4-tert-butylphenyl)-25-oxa-11,36-dithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene
CID 174122639
30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene
CID 174127823
33-tert-butyl-26-(4-tert-butylphenyl)-19,21-diphenyl-11,20-dioxa-30-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18,21,23,27(39),28,31(36),32,34,37,40(44),41-nonadecaene
CID 174122290
39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol
CID 174122849
30-(4-tert-butylphenyl)-5-oxa-25,40-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene
CID 174122588
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
30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene
CID 174121764
16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene
CID 174121907

Frequently Asked Questions

What is the IUPAC name of 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene?
The IUPAC name of 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene (CID 174122762) is 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene.
What is the SMILES notation for 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene?
The canonical SMILES for 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7sc8ccccc8c7cc6c6ccc(c3c64)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)sc2ccccc25)cc1.
What is the InChIKey of 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene?
The InChIKey is ZNLGMYZXQUOKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2S3/c1-55(2,3)30-15-18-32(19-16-30)59-45-28-51-41(35-20-17-31(56(4,5)6)23-49(35)62-51)24-38(45)36-21-22-37-39-25-40-33-11-7-9-13-47(33)60-50(40)27-44(39)58-46-29-52-42(34-12-8-10-14-48(34)61-52)26-43(46)57(59)53(36)54(37)58/h7-29H,1-6H3.
What are the key properties of 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene?
37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene has a molecular weight of 848.97 g/mol, XLogP of 15.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-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(43),32,35(40),36,38,41,44(48),45-henicosaene is sourced from PubChem (CID 174122762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).