37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene

C57H43BN2O2S — CID 174132228

About 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene

37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene (PubChem CID 174132228) has the molecular formula C57H43BN2O2S and a molecular weight of 830.86 g/mol. Its IUPAC name is 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene
• PubChem CID: 174132228
• Molecular Formula: C57H43BN2O2S
• Molecular Weight: 830.86 g/mol
• Exact Mass: 830.31
• IUPAC Name: 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene
• SMILES: Cc1cc2c3c4c1c1cc5c(cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)sc1cc(C(C)(C)C)ccc13)oc1ccccc14)oc1ccccc15
• InChI: InChI=1S/C57H43BN2O2S/c1-30-22-41-37-27-52-40(36-21-18-32(57(5,6)7)23-51(36)63-52)26-45(37)60(33-19-16-31(17-20-33)56(2,3)4)58-43-28-49-39(35-13-9-11-15-48(35)61-49)25-46(43)59-44-29-50-38(34-12-8-10-14-47(34)62-50)24-42(44)53(30)55(59)54(41)58/h8-29H,1-7H3
• InChIKey: JTOJKUPLVVSEJC-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.86
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

The IUPAC name of 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene (CID 174132228) is 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene.

What is the SMILES notation for 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

The canonical SMILES for 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene is Cc1cc2c3c4c1c1cc5c(cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)sc1cc(C(C)(C)C)ccc13)oc1ccccc14)oc1ccccc15.

What is the InChIKey of 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

The InChIKey is JTOJKUPLVVSEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43BN2O2S/c1-30-22-41-37-27-52-40(36-21-18-32(57(5,6)7)23-51(36)63-52)26-45(37)60(33-19-16-31(17-20-33)56(2,3)4)58-43-28-49-39(35-13-9-11-15-48(35)61-49)25-46(43)59-44-29-50-38(34-12-8-10-14-47(34)62-50)24-42(44)53(30)55(59)54(41)58/h8-29H,1-7H3.

What are the key properties of 37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

37-tert-butyl-30-(4-tert-butylphenyl)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene has a molecular weight of 830.86 g/mol, XLogP of 15.09, 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)-46-methyl-11,25-dioxa-40-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(14),3,5,7,9,12,16,18(26),19,21,23,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene is sourced from PubChem (CID 174132228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).