4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

C33H24O3 — CID 102106371

IUPAC4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCc1cccc(-c2cc3c(o2)c2cc(-c4cccc(C)c4)oc2c2cc(-c4cccc(C)c4)oc32)c1
InChIInChI=1S/C33H24O3/c1-19-7-4-10-22(13-19)28-16-25-31(34-28)26-17-29(23-11-5-8-20(2)14-23)36-33(26)27-18-30(35-32(25)27)24-12-6-9-21(3)15-24/h4-18H,1-3H3
InChIKeyHTUHLZRQFIUHMP-UHFFFAOYSA-N
MW468.55 g/mol
LogP9.85
Rot. Bonds3

About 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (PubChem CID 102106371) has the molecular formula C33H24O3 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.

Molecular Properties

Compound Name4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
PubChem CID102106371
Molecular FormulaC33H24O3
Molecular Weight468.55 g/mol
Exact Mass468.17
IUPAC Name4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCc1cccc(-c2cc3c(o2)c2cc(-c4cccc(C)c4)oc2c2cc(-c4cccc(C)c4)oc32)c1
InChIInChI=1S/C33H24O3/c1-19-7-4-10-22(13-19)28-16-25-31(34-28)26-17-29(23-11-5-8-20(2)14-23)36-33(26)27-18-30(35-32(25)27)24-12-6-9-21(3)15-24/h4-18H,1-3H3
InChIKeyHTUHLZRQFIUHMP-UHFFFAOYSA-N
XLogP9.85
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The IUPAC name of 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (CID 102106371) is 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.
What is the SMILES notation for 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The canonical SMILES for 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is Cc1cccc(-c2cc3c(o2)c2cc(-c4cccc(C)c4)oc2c2cc(-c4cccc(C)c4)oc32)c1.
What is the InChIKey of 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The InChIKey is HTUHLZRQFIUHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O3/c1-19-7-4-10-22(13-19)28-16-25-31(34-28)26-17-29(23-11-5-8-20(2)14-23)36-33(26)27-18-30(35-32(25)27)24-12-6-9-21(3)15-24/h4-18H,1-3H3.
What are the key properties of 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene has a molecular weight of 468.55 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is sourced from PubChem (CID 102106371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).