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

C56H41BN2OS2 — CID 174123130

About 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

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 (PubChem CID 174123130) has the molecular formula C56H41BN2OS2 and a molecular weight of 832.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174123130
• Molecular Formula: C56H41BN2OS2
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.28
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4c(cc32)sc2ccc(C(C)(C)C)cc24)sc2ccccc27)oc2ccccc25)cc1
• InChI: InChI=1S/C56H41BN2OS2/c1-55(2,3)30-15-18-32(19-16-30)59-45-29-52-41(40-23-31(56(4,5)6)17-22-50(40)62-52)24-37(45)35-20-21-36-38-27-51-42(34-12-8-10-14-49(34)61-51)26-44(38)58-46-28-48-39(33-11-7-9-13-47(33)60-48)25-43(46)57(59)53(35)54(36)58/h7-29H,1-6H3
• InChIKey: DKOULACFBFEVIX-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	15.25
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4c(cc32)sc2ccc(C(C)(C)C)cc24)sc2ccccc27)oc2ccccc25)cc1.

What is the InChIKey of 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?

The InChIKey is DKOULACFBFEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2OS2/c1-55(2,3)30-15-18-32(19-16-30)59-45-29-52-41(40-23-31(56(4,5)6)17-22-50(40)62-52)24-37(45)35-20-21-36-38-27-51-42(34-12-8-10-14-49(34)61-51)26-44(38)58-46-28-48-39(33-11-7-9-13-47(33)60-48)25-43(46)57(59)53(35)54(36)58/h7-29H,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 832.90 g/mol, XLogP of 15.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174123130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).