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

C52H33BN2OS2 — CID 174122588

About 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

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 (PubChem CID 174122588) has the molecular formula C52H33BN2OS2 and a molecular weight of 776.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174122588
• Molecular Formula: C52H33BN2OS2
• Molecular Weight: 776.80 g/mol
• Exact Mass: 776.21
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4sc5ccccc5c4cc32)oc2ccccc26)cc1
• InChI: InChI=1S/C52H33BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)55-42-23-38-31-11-5-8-14-46(31)57-48(38)26-36(42)33-20-21-34-35-25-45-37(30-10-4-7-13-44(30)56-45)22-41(35)54-43-24-39-32-12-6-9-15-47(32)58-49(39)27-40(43)53(55)50(33)51(34)54/h4-27H,1-3H3
• InChIKey: DNGQWTBQAIXVLA-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.80
LogP ≤ 5	13.95
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4sc5ccccc5c4cc32)oc2ccccc26)cc1.

What is the InChIKey of 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?

The InChIKey is DNGQWTBQAIXVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)55-42-23-38-31-11-5-8-14-46(31)57-48(38)26-36(42)33-20-21-34-35-25-45-37(30-10-4-7-13-44(30)56-45)22-41(35)54-43-24-39-32-12-6-9-15-47(32)58-49(39)27-40(43)53(55)50(33)51(34)54/h4-27H,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 776.80 g/mol, XLogP of 13.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174122588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).