18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

C60H49BN2OS2 — CID 174120363

About 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (PubChem CID 174120363) has the molecular formula C60H49BN2OS2 and a molecular weight of 889.01 g/mol. Its IUPAC name is 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• PubChem CID: 174120363
• Molecular Formula: C60H49BN2OS2
• Molecular Weight: 889.01 g/mol
• Exact Mass: 888.34
• IUPAC Name: 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7sc8ccccc8c7c(c3c64)-c3cc4c(cc32)oc2cc(C(C)(C)C)ccc24)sc2ccccc25)cc1
• InChI: InChI=1S/C60H49BN2OS2/c1-58(2,3)32-18-22-35(23-19-32)63-45-30-48-39(36-24-20-34(60(7,8)9)27-47(36)64-48)28-42(45)52-53-38-15-11-13-17-50(38)66-57(53)54-41-26-33(59(4,5)6)21-25-44(41)62-46-31-51-40(37-14-10-12-16-49(37)65-51)29-43(46)61(63)55(52)56(54)62/h10-31H,1-9H3
• InChIKey: SYDJFLVPBZDTPM-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.01
LogP ≤ 5	16.55
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 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The IUPAC name of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (CID 174120363) is 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

What is the SMILES notation for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The canonical SMILES for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7sc8ccccc8c7c(c3c64)-c3cc4c(cc32)oc2cc(C(C)(C)C)ccc24)sc2ccccc25)cc1.

What is the InChIKey of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The InChIKey is SYDJFLVPBZDTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49BN2OS2/c1-58(2,3)32-18-22-35(23-19-32)63-45-30-48-39(36-24-20-34(60(7,8)9)27-47(36)64-48)28-42(45)52-53-38-15-11-13-17-50(38)66-57(53)54-41-26-33(59(4,5)6)21-25-44(41)62-46-31-51-40(37-14-10-12-16-49(37)65-51)29-43(46)61(63)55(52)56(54)62/h10-31H,1-9H3.

What are the key properties of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene has a molecular weight of 889.01 g/mol, XLogP of 16.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174120363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).