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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene

C82H70 — CID 140785300

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene (PubChem CID 140785300) has the molecular formula C82H70 and a molecular weight of 1055.46 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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene.

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
• PubChem CID: 140785300
• Molecular Formula: C82H70
• Molecular Weight: 1055.46 g/mol
• Exact Mass: 1054.55
• 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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)-c1ccc3c4ccc5c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7cc8c(cc7c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6c6ccc(c7ccc-2c1c73)c4c65)c1cccc2cccc8c21
• InChI: InChI=1S/C82H70/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/h15-42H,1-14H3
• InChIKey: GAKRNTSVSLHBIC-UHFFFAOYSA-N
• XLogP: 23.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.46
LogP ≤ 5	23.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene?

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene (CID 140785300) 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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene.

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene?

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene is Cc1cccc(C)c1-c1ccc2c(c1)-c1ccc3c4ccc5c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7cc8c(cc7c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6c6ccc(c7ccc-2c1c73)c4c65)c1cccc2cccc8c21.

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene?

The InChIKey is GAKRNTSVSLHBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70/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/h15-42H,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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene?

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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene has a molecular weight of 1055.46 g/mol, XLogP of 23.99, 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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene is sourced from PubChem (CID 140785300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).