oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C50H44OS — CID 139039485

IUPACoxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESC1CCOC1.Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3sc4c(c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccccc2-4)cc1
InChIInChI=1S/C46H36S.C4H8O/c1-29-13-21-33(22-14-29)45(34-23-15-30(2)16-24-34)39-11-7-5-9-37(39)43-41(45)42-44(47-43)38-10-6-8-12-40(38)46(42,35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-2-4-5-3-1/h5-28H,1-4H3;1-4H2
InChIKeyVJURIPKHXSBTRM-UHFFFAOYSA-N
MW692.97 g/mol
LogP12.50
Rot. Bonds4

About oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 139039485) has the molecular formula C50H44OS and a molecular weight of 692.97 g/mol. Its IUPAC name is oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Nameoxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID139039485
Molecular FormulaC50H44OS
Molecular Weight692.97 g/mol
Exact Mass692.31
IUPAC Nameoxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESC1CCOC1.Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3sc4c(c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccccc2-4)cc1
InChIInChI=1S/C46H36S.C4H8O/c1-29-13-21-33(22-14-29)45(34-23-15-30(2)16-24-34)39-11-7-5-9-37(39)43-41(45)42-44(47-43)38-10-6-8-12-40(38)46(42,35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-2-4-5-3-1/h5-28H,1-4H3;1-4H2
InChIKeyVJURIPKHXSBTRM-UHFFFAOYSA-N
XLogP12.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 139039485) is oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is C1CCOC1.Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3sc4c(c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccccc2-4)cc1.
What is the InChIKey of oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is VJURIPKHXSBTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36S.C4H8O/c1-29-13-21-33(22-14-29)45(34-23-15-30(2)16-24-34)39-11-7-5-9-37(39)43-41(45)42-44(47-43)38-10-6-8-12-40(38)46(42,35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-2-4-5-3-1/h5-28H,1-4H3;1-4H2.
What are the key properties of oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 692.97 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;3,3,19,19-tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 139039485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).