3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene

C98H94 — CID 140785302

About 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene

3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene (PubChem CID 140785302) has the molecular formula C98H94 and a molecular weight of 1271.83 g/mol. Its IUPAC name is 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene.

Molecular Properties

• Compound Name: 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
• PubChem CID: 140785302
• Molecular Formula: C98H94
• Molecular Weight: 1271.83 g/mol
• Exact Mass: 1270.74
• IUPAC Name: 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
• SMILES: CC(C)c1cccc(C(C)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)c1cccc2c(-c3c(C(C)C)cccc3C(C)C)ccc8c21
• InChI: InChI=1S/C98H94/c1-51(2)62-24-21-25-63(52(3)4)84(62)55-30-31-66-69-32-34-71-73-38-40-77-92-78(41-39-74(91(73)92)72-35-37-76(79(66)46-55)89(69)90(71)72)94-86(57-44-60(97(15,16)17)48-61(45-57)98(18,19)20)83-50-81-75-36-33-70(87-64(53(5)6)26-22-27-65(87)54(7)8)67-28-23-29-68(88(67)75)80(81)49-82(83)85(93(77)94)56-42-58(95(9,10)11)47-59(43-56)96(12,13)14/h21-54H,1-20H3
• InChIKey: OYZYJCOZSKQZQM-UHFFFAOYSA-N
• XLogP: 29.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.83
LogP ≤ 5	29.53
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)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene?

The IUPAC name of 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene (CID 140785302) is 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene.

What is the SMILES notation for 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene?

The canonical SMILES for 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene is CC(C)c1cccc(C(C)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)c1cccc2c(-c3c(C(C)C)cccc3C(C)C)ccc8c21.

What is the InChIKey of 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene?

The InChIKey is OYZYJCOZSKQZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H94/c1-51(2)62-24-21-25-63(52(3)4)84(62)55-30-31-66-69-32-34-71-73-38-40-77-92-78(41-39-74(91(73)92)72-35-37-76(79(66)46-55)89(69)90(71)72)94-86(57-44-60(97(15,16)17)48-61(45-57)98(18,19)20)83-50-81-75-36-33-70(87-64(53(5)6)26-22-27-65(87)54(7)8)67-28-23-29-68(88(67)75)80(81)49-82(83)85(93(77)94)56-42-58(95(9,10)11)47-59(43-56)96(12,13)14/h21-54H,1-20H3.

What are the key properties of 3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene?

3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene has a molecular weight of 1271.83 g/mol, XLogP of 29.53, 8 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)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene is sourced from PubChem (CID 140785302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).