(2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one

C28H22O — CID 6278564

IUPAC(2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CCC/C1=C\c1ccc2ccccc2c1
InChIInChI=1S/C28H22O/c29-28-26(18-20-12-14-22-6-1-3-8-24(22)16-20)10-5-11-27(28)19-21-13-15-23-7-2-4-9-25(23)17-21/h1-4,6-9,12-19H,5,10-11H2/b26-18+,27-19+
InChIKeyATBOLDOYGLNRHD-BFNWXZRRSA-N
MW374.48 g/mol
LogP7.21
Rot. Bonds2

About (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one

(2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one (PubChem CID 6278564) has the molecular formula C28H22O and a molecular weight of 374.48 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one
PubChem CID6278564
Molecular FormulaC28H22O
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Name(2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CCC/C1=C\c1ccc2ccccc2c1
InChIInChI=1S/C28H22O/c29-28-26(18-20-12-14-22-6-1-3-8-24(22)16-20)10-5-11-27(28)19-21-13-15-23-7-2-4-9-25(23)17-21/h1-4,6-9,12-19H,5,10-11H2/b26-18+,27-19+
InChIKeyATBOLDOYGLNRHD-BFNWXZRRSA-N
XLogP7.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

Benzanthrone
CID 6697
2-Acetylnaphthalene
CID 7122
Phenalenone
CID 11050
Dibenzo(b,def)chrysene-7,14-dione
CID 31412
Benz(a)anthracene-7,12-dione
CID 17253
2-(4-Methyl-3-pentenyl)anthraquinone
CID 317256
1,4-Phenanthrenequinone
CID 98574
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione
CID 8317
5,12-Naphthacenedione
CID 14160
Benzo[b]fluoren-11-one
CID 18311
4,5-Pyrenedione
CID 160814
1,4-Chrysenedione
CID 180933

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one (CID 6278564) is (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one is O=C1/C(=C/c2ccc3ccccc3c2)CCC/C1=C\c1ccc2ccccc2c1.
What is the InChIKey of (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is ATBOLDOYGLNRHD-BFNWXZRRSA-N. The full InChI is InChI=1S/C28H22O/c29-28-26(18-20-12-14-22-6-1-3-8-24(22)16-20)10-5-11-27(28)19-21-13-15-23-7-2-4-9-25(23)17-21/h1-4,6-9,12-19H,5,10-11H2/b26-18+,27-19+.
What are the key properties of (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one?
(2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 374.48 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis(naphthalen-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 6278564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).