13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene

C78H79BN2OS2 — CID 174128712

About 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene

13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene (PubChem CID 174128712) has the molecular formula C78H79BN2OS2 and a molecular weight of 1135.45 g/mol. Its IUPAC name is 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene.

Molecular Properties

• Compound Name: 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene
• PubChem CID: 174128712
• Molecular Formula: C78H79BN2OS2
• Molecular Weight: 1135.45 g/mol
• Exact Mass: 1134.57
• IUPAC Name: 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4sc5ccccc5c4c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc3c(cc2-4)sc2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C78H79BN2OS2/c1-72(2,3)45-25-28-59(48(35-45)44-21-17-16-18-22-44)80-61-43-66-67(47-23-19-20-24-63(47)83-66)68-51-40-64-50(49-37-55-58(42-65(49)84-64)78(14,15)34-32-75(55,8)9)39-60(51)81(46-26-27-53-54(36-46)74(6,7)30-29-73(53,4)5)79(69(61)68)71-70(80)52-38-56-57(41-62(52)82-71)77(12,13)33-31-76(56,10)11/h16-28,35-43H,29-34H2,1-15H3
• InChIKey: NDOWMMZUMWUOLU-UHFFFAOYSA-N
• XLogP: 21.89
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.45
LogP ≤ 5	21.89
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 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene?

The IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene (CID 174128712) is 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene.

What is the SMILES notation for 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene?

The canonical SMILES for 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene is CC(C)(C)c1ccc(N2c3cc4sc5ccccc5c4c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc3c(cc2-4)sc2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene?

The InChIKey is NDOWMMZUMWUOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H79BN2OS2/c1-72(2,3)45-25-28-59(48(35-45)44-21-17-16-18-22-44)80-61-43-66-67(47-23-19-20-24-63(47)83-66)68-51-40-64-50(49-37-55-58(42-65(49)84-64)78(14,15)34-32-75(55,8)9)39-60(51)81(46-26-27-53-54(36-46)74(6,7)30-29-73(53,4)5)79(69(61)68)71-70(80)52-38-56-57(41-62(52)82-71)77(12,13)33-31-76(56,10)11/h16-28,35-43H,29-34H2,1-15H3.

What are the key properties of 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene?

13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene has a molecular weight of 1135.45 g/mol, XLogP of 21.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butyl-2-phenylphenyl)-18,18,21,21,35,35,38,38-octamethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-9,42-dithia-13,28-diaza-27-boradodecacyclo[25.18.1.02,10.03,8.012,46.014,26.015,24.017,22.029,45.031,43.032,41.034,39]hexatetraconta-1(46),2(10),3,5,7,11,14(26),15,17(22),23,29(45),30,32,34(39),40,43-hexadecaene is sourced from PubChem (CID 174128712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).