18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene

C84H84B2N4OS2 — CID 162423851

About 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene

18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene (PubChem CID 162423851) has the molecular formula C84H84B2N4OS2 and a molecular weight of 1251.38 g/mol. Its IUPAC name is 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene.

Molecular Properties

• Compound Name: 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene
• PubChem CID: 162423851
• Molecular Formula: C84H84B2N4OS2
• Molecular Weight: 1251.38 g/mol
• Exact Mass: 1250.63
• IUPAC Name: 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6c(c5N(c5ccc(C(C)(C)C)cc5)c5cc(C(C)(C)C)cc2c53)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc3c2B6c2c(sc5ccccc25)N3c2ccc(C(C)(C)C)cc2)oc2ccccc24)cc1
• InChI: InChI=1S/C84H84B2N4OS2/c1-79(2,3)49-27-35-55(36-28-49)87-63-47-61-59-23-19-21-25-68(59)91-69(61)48-62(63)85-72-64(87)43-53(83(13,14)15)44-65(72)88(56-37-29-50(30-38-56)80(4,5)6)74-75-77(93-76(74)85)86-71-60-24-20-22-26-70(60)92-78(71)90(58-41-33-52(34-42-58)82(10,11)12)67-46-54(84(16,17)18)45-66(73(67)86)89(75)57-39-31-51(32-40-57)81(7,8)9/h19-48H,1-18H3
• InChIKey: PWLVYAMOMNYXFP-UHFFFAOYSA-N
• XLogP: 20.81
• TPSA: 26.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.38
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene?

The IUPAC name of 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene (CID 162423851) is 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene.

What is the SMILES notation for 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene?

The canonical SMILES for 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6c(c5N(c5ccc(C(C)(C)C)cc5)c5cc(C(C)(C)C)cc2c53)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc3c2B6c2c(sc5ccccc25)N3c2ccc(C(C)(C)C)cc2)oc2ccccc24)cc1.

What is the InChIKey of 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene?

The InChIKey is PWLVYAMOMNYXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H84B2N4OS2/c1-79(2,3)49-27-35-55(36-28-49)87-63-47-61-59-23-19-21-25-68(59)91-69(61)48-62(63)85-72-64(87)43-53(83(13,14)15)44-65(72)88(56-37-29-50(30-38-56)80(4,5)6)74-75-77(93-76(74)85)86-71-60-24-20-22-26-70(60)92-78(71)90(58-41-33-52(34-42-58)82(10,11)12)67-46-54(84(16,17)18)45-66(73(67)86)89(75)57-39-31-51(32-40-57)81(7,8)9/h19-48H,1-18H3.

What are the key properties of 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene?

18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene has a molecular weight of 1251.38 g/mol, XLogP of 20.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene is sourced from PubChem (CID 162423851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).