3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene

C82H74 — CID 123563304

About 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene

3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene (PubChem CID 123563304) has the molecular formula C82H74 and a molecular weight of 1059.49 g/mol. Its IUPAC name is 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene.

Molecular Properties

• Compound Name: 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene
• PubChem CID: 123563304
• Molecular Formula: C82H74
• Molecular Weight: 1059.49 g/mol
• Exact Mass: 1058.58
• IUPAC Name: 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)-c1ccc3c4c(ccc-2c14)C1=CC=C2c4c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6c(cc5c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=CC=CC5C=CC=C6C45)C4=CC=C3C1C24
• InChI: InChI=1S/C82H74/c1-43-18-15-19-44(2)69(43)46-24-25-53-56-26-27-57-59-30-32-62-76-63(33-31-60(75(59)76)58-28-29-61(64(53)38-46)73(56)74(57)58)78-72(48-36-51(81(9,10)11)40-52(37-48)82(12,13)14)68-42-66-55-23-17-21-45-20-16-22-54(70(45)55)65(66)41-67(68)71(77(62)78)47-34-49(79(3,4)5)39-50(35-47)80(6,7)8/h15-42,45,70,75-76H,1-14H3
• InChIKey: FXXCRULPFPVOMA-UHFFFAOYSA-N
• XLogP: 22.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.49
LogP ≤ 5	22.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene?

The IUPAC name of 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene (CID 123563304) is 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene.

What is the SMILES notation for 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene?

The canonical SMILES for 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene is Cc1cccc(C)c1-c1ccc2c(c1)-c1ccc3c4c(ccc-2c14)C1=CC=C2c4c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6c(cc5c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=CC=CC5C=CC=C6C45)C4=CC=C3C1C24.

What is the InChIKey of 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene?

The InChIKey is FXXCRULPFPVOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74/c1-43-18-15-19-44(2)69(43)46-24-25-53-56-26-27-57-59-30-32-62-76-63(33-31-60(75(59)76)58-28-29-61(64(53)38-46)73(56)74(57)58)78-72(48-36-51(81(9,10)11)40-52(37-48)82(12,13)14)68-42-66-55-23-17-21-45-20-16-22-54(70(45)55)65(66)41-67(68)71(77(62)78)47-34-49(79(3,4)5)39-50(35-47)80(6,7)8/h15-42,45,70,75-76H,1-14H3.

What are the key properties of 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene?

3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene has a molecular weight of 1059.49 g/mol, XLogP of 22.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene is sourced from PubChem (CID 123563304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).