2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione

C30H20O2 — CID 601501

IUPAC2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C30H20O2/c31-29-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)30(32)28(24-19-11-4-12-20-24)27(29)23-17-9-3-10-18-23/h1-20H
InChIKeySDHAJQUQEHICIH-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.36
Rot. Bonds4

About 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione

2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 601501) has the molecular formula C30H20O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione
PubChem CID601501
Molecular FormulaC30H20O2
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC Name2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C30H20O2/c31-29-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)30(32)28(24-19-11-4-12-20-24)27(29)23-17-9-3-10-18-23/h1-20H
InChIKeySDHAJQUQEHICIH-UHFFFAOYSA-N
XLogP6.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione (CID 601501) is 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione is O=C1C(c2ccccc2)=C(c2ccccc2)C(=O)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SDHAJQUQEHICIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O2/c31-29-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)30(32)28(24-19-11-4-12-20-24)27(29)23-17-9-3-10-18-23/h1-20H.
What are the key properties of 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione?
2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 412.49 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetraphenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 601501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).