35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene

C108H97B2N3OS — CID 177068989

About 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene

35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene (PubChem CID 177068989) has the molecular formula C108H97B2N3OS and a molecular weight of 1520.76 g/mol. Its IUPAC name is 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene.

Molecular Properties

• Compound Name: 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene
• PubChem CID: 177068989
• Molecular Formula: C108H97B2N3OS
• Molecular Weight: 1520.76 g/mol
• Exact Mass: 1519.84
• IUPAC Name: 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])N(C2C(C4CC=CCC4)=CC(C(C)(C)C)CC2C2=CCCCC2)c2cc(C(C)(C)C)cc4c2B3c2c3c5c(c([2H])c2N4c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)N2c4ccc(-c6ccccc6)cc4Oc4c([2H])c(-c6ccccc6)c([2H])c(c42)B5c2c([2H])c(-c4ccccc4)c([2H])c([2H])c2S3)c([2H])c1[2H]
• InChI: InChI=1S/C108H97B2N3OS/c1-106(2,3)80-61-83(72-42-26-14-27-43-72)102(84(62-80)73-44-28-15-29-45-73)112-91-58-77(69-36-20-11-21-37-69)50-53-87(91)110-99-92(112)65-82(108(7,8)9)66-93(99)113(103-85(74-46-30-16-31-47-74)63-81(107(4,5)6)64-86(103)75-48-32-17-33-49-75)95-67-94-100-105(101(95)110)115-98-55-52-76(68-34-18-10-19-35-68)56-88(98)109(100)89-57-79(71-40-24-13-25-41-71)60-97-104(89)111(94)90-54-51-78(59-96(90)114-97)70-38-22-12-23-39-70/h10-14,16-26,30-41,44,46-61,63-67,72,80,84,102H,15,27-29,42-43,45,62H2,1-9H3/i11D,20D,21D,36D,37D,50D,52D,53D,55D,56D,57D,58D,60D,67D
• InChIKey: BLZOWULBWWMZGN-QDNGDLOYSA-N
• XLogP: 25.74
• TPSA: 18.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1520.76
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene?

The IUPAC name of 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene (CID 177068989) is 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene.

What is the SMILES notation for 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene?

The canonical SMILES for 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])N(C2C(C4CC=CCC4)=CC(C(C)(C)C)CC2C2=CCCCC2)c2cc(C(C)(C)C)cc4c2B3c2c3c5c(c([2H])c2N4c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)N2c4ccc(-c6ccccc6)cc4Oc4c([2H])c(-c6ccccc6)c([2H])c(c42)B5c2c([2H])c(-c4ccccc4)c([2H])c([2H])c2S3)c([2H])c1[2H].

What is the InChIKey of 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene?

The InChIKey is BLZOWULBWWMZGN-QDNGDLOYSA-N. The full InChI is InChI=1S/C108H97B2N3OS/c1-106(2,3)80-61-83(72-42-26-14-27-43-72)102(84(62-80)73-44-28-15-29-45-73)112-91-58-77(69-36-20-11-21-37-69)50-53-87(91)110-99-92(112)65-82(108(7,8)9)66-93(99)113(103-85(74-46-30-16-31-47-74)63-81(107(4,5)6)64-86(103)75-48-32-17-33-49-75)95-67-94-100-105(101(95)110)115-98-55-52-76(68-34-18-10-19-35-68)56-88(98)109(100)89-57-79(71-40-24-13-25-41-71)60-97-104(89)111(94)90-54-51-78(59-96(90)114-97)70-38-22-12-23-39-70/h10-14,16-26,30-41,44,46-61,63-67,72,80,84,102H,15,27-29,42-43,45,62H2,1-9H3/i11D,20D,21D,36D,37D,50D,52D,53D,55D,56D,57D,58D,60D,67D.

What are the key properties of 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene?

35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene has a molecular weight of 1520.76 g/mol, XLogP of 25.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene is sourced from PubChem (CID 177068989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).