(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione

C36H26O2 — CID 6271135

IUPAC(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
SMILESO=C1/C(=C\c2ccccc2)C2/C(=C/c3ccccc3)C(=O)/C(=C\c3ccccc3)C2/C1=C/c1ccccc1
InChIInChI=1S/C36H26O2/c37-35-29(21-25-13-5-1-6-14-25)33-30(22-26-15-7-2-8-16-26)36(38)32(24-28-19-11-4-12-20-28)34(33)31(35)23-27-17-9-3-10-18-27/h1-24,33-34H/b29-21-,30-22-,31-23-,32-24-
InChIKeyDHQCQYHJPBFOQY-ZKJAMNBOSA-N
MW490.60 g/mol
LogP7.72
Rot. Bonds4

About (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione

(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione (PubChem CID 6271135) has the molecular formula C36H26O2 and a molecular weight of 490.60 g/mol. Its IUPAC name is (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione.

Molecular Properties

Compound Name(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
PubChem CID6271135
Molecular FormulaC36H26O2
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
SMILESO=C1/C(=C\c2ccccc2)C2/C(=C/c3ccccc3)C(=O)/C(=C\c3ccccc3)C2/C1=C/c1ccccc1
InChIInChI=1S/C36H26O2/c37-35-29(21-25-13-5-1-6-14-25)33-30(22-26-15-7-2-8-16-26)36(38)32(24-28-19-11-4-12-20-28)34(33)31(35)23-27-17-9-3-10-18-27/h1-24,33-34H/b29-21-,30-22-,31-23-,32-24-
InChIKeyDHQCQYHJPBFOQY-ZKJAMNBOSA-N
XLogP7.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione?
The IUPAC name of (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione (CID 6271135) is (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione.
What is the SMILES notation for (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione?
The canonical SMILES for (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione is O=C1/C(=C\c2ccccc2)C2/C(=C/c3ccccc3)C(=O)/C(=C\c3ccccc3)C2/C1=C/c1ccccc1.
What is the InChIKey of (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione?
The InChIKey is DHQCQYHJPBFOQY-ZKJAMNBOSA-N. The full InChI is InChI=1S/C36H26O2/c37-35-29(21-25-13-5-1-6-14-25)33-30(22-26-15-7-2-8-16-26)36(38)32(24-28-19-11-4-12-20-28)34(33)31(35)23-27-17-9-3-10-18-27/h1-24,33-34H/b29-21-,30-22-,31-23-,32-24-.
What are the key properties of (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione?
(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione has a molecular weight of 490.60 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione is sourced from PubChem (CID 6271135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).