5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene

C32H24O — CID 138974881

IUPAC5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene
SMILESCc1ccc(-c2oc(-c3ccc(C)cc3)c3c2CC2=C(C3)c3cccc4cccc2c34)cc1
InChIInChI=1S/C32H24O/c1-19-9-13-22(14-10-19)31-28-17-26-24-7-3-5-21-6-4-8-25(30(21)24)27(26)18-29(28)32(33-31)23-15-11-20(2)12-16-23/h3-16H,17-18H2,1-2H3
InChIKeyDLMMSTVVTOUTTA-UHFFFAOYSA-N
MW424.54 g/mol
LogP8.41
Rot. Bonds2

About 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene

5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene (PubChem CID 138974881) has the molecular formula C32H24O and a molecular weight of 424.54 g/mol. Its IUPAC name is 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene.

Molecular Properties

Compound Name5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene
PubChem CID138974881
Molecular FormulaC32H24O
Molecular Weight424.54 g/mol
Exact Mass424.18
IUPAC Name5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene
SMILESCc1ccc(-c2oc(-c3ccc(C)cc3)c3c2CC2=C(C3)c3cccc4cccc2c34)cc1
InChIInChI=1S/C32H24O/c1-19-9-13-22(14-10-19)31-28-17-26-24-7-3-5-21-6-4-8-25(30(21)24)27(26)18-29(28)32(33-31)23-15-11-20(2)12-16-23/h3-16H,17-18H2,1-2H3
InChIKeyDLMMSTVVTOUTTA-UHFFFAOYSA-N
XLogP8.41
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene?
The IUPAC name of 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene (CID 138974881) is 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene.
What is the SMILES notation for 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene?
The canonical SMILES for 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene is Cc1ccc(-c2oc(-c3ccc(C)cc3)c3c2CC2=C(C3)c3cccc4cccc2c34)cc1.
What is the InChIKey of 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene?
The InChIKey is DLMMSTVVTOUTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O/c1-19-9-13-22(14-10-19)31-28-17-26-24-7-3-5-21-6-4-8-25(30(21)24)27(26)18-29(28)32(33-31)23-15-11-20(2)12-16-23/h3-16H,17-18H2,1-2H3.
What are the key properties of 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene?
5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene has a molecular weight of 424.54 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-methylphenyl)-6-oxapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),4,7,11,13,15(19),16-octaene is sourced from PubChem (CID 138974881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).