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

C56H41BN2OS2 — CID 174122639

About 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

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 (PubChem CID 174122639) has the molecular formula C56H41BN2OS2 and a molecular weight of 832.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174122639
• Molecular Formula: C56H41BN2OS2
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.28
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4sc6ccc(C(C)(C)C)cc6c4cc32)oc2ccccc27)sc2ccccc25)cc1
• InChI: InChI=1S/C56H41BN2OS2/c1-55(2,3)30-15-18-32(19-16-30)59-45-26-42-40-23-31(56(4,5)6)17-22-50(40)62-51(42)28-38(45)35-20-21-36-37-27-48-39(33-11-7-9-13-47(33)60-48)25-44(37)58-46-29-52-41(34-12-8-10-14-49(34)61-52)24-43(46)57(59)53(35)54(36)58/h7-29H,1-6H3
• InChIKey: PCQRMXFVXKZWNM-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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4sc6ccc(C(C)(C)C)cc6c4cc32)oc2ccccc27)sc2ccccc25)cc1.

What is the InChIKey of 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?

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

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 174122639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).