4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one

C36H24O2 — CID 12740076

IUPAC4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one
SMILESO=C1C(c2ccccc2)=CC(=C2C=C(c3ccccc3)C(=O)C(c3ccccc3)=C2)C=C1c1ccccc1
InChIInChI=1S/C36H24O2/c37-35-31(25-13-5-1-6-14-25)21-29(22-32(35)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36(38)34(24-30)28-19-11-4-12-20-28/h1-24H
InChIKeyMOHKIBLECXHJQD-UHFFFAOYSA-N
MW488.59 g/mol
LogP7.78
Rot. Bonds4

About 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one

4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one (PubChem CID 12740076) has the molecular formula C36H24O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one
PubChem CID12740076
Molecular FormulaC36H24O2
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC Name4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one
SMILESO=C1C(c2ccccc2)=CC(=C2C=C(c3ccccc3)C(=O)C(c3ccccc3)=C2)C=C1c1ccccc1
InChIInChI=1S/C36H24O2/c37-35-31(25-13-5-1-6-14-25)21-29(22-32(35)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36(38)34(24-30)28-19-11-4-12-20-28/h1-24H
InChIKeyMOHKIBLECXHJQD-UHFFFAOYSA-N
XLogP7.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one (CID 12740076) is 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one is O=C1C(c2ccccc2)=CC(=C2C=C(c3ccccc3)C(=O)C(c3ccccc3)=C2)C=C1c1ccccc1.
What is the InChIKey of 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one?
The InChIKey is MOHKIBLECXHJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24O2/c37-35-31(25-13-5-1-6-14-25)21-29(22-32(35)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36(38)34(24-30)28-19-11-4-12-20-28/h1-24H.
What are the key properties of 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one?
4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one has a molecular weight of 488.59 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3,5-diphenylcyclohexa-2,5-dien-1-ylidene)-2,6-diphenylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12740076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).