2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate

C40H44N2O4 — CID 58741782

IUPAC2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCN(C)c1ccc(C2=CC(=CC3=C([O-])C(=CC4=CC(=C5C=CC(=[N+](C)C)C=C5)OC(C(C)(C)C)=C4)C3=O)C=C(C(C)(C)C)O2)cc1
InChIInChI=1S/C40H44N2O4/c1-39(2,3)35-23-25(21-33(45-35)27-11-15-29(16-12-27)41(7)8)19-31-37(43)32(38(31)44)20-26-22-34(46-36(24-26)40(4,5)6)28-13-17-30(18-14-28)42(9)10/h11-24H,1-10H3
InChIKeyFXXOJGLHASOKJM-UHFFFAOYSA-N
MW616.80 g/mol
LogP7.08
Rot. Bonds4

About 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate

2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 58741782) has the molecular formula C40H44N2O4 and a molecular weight of 616.80 g/mol. Its IUPAC name is 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
PubChem CID58741782
Molecular FormulaC40H44N2O4
Molecular Weight616.80 g/mol
Exact Mass616.33
IUPAC Name2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCN(C)c1ccc(C2=CC(=CC3=C([O-])C(=CC4=CC(=C5C=CC(=[N+](C)C)C=C5)OC(C(C)(C)C)=C4)C3=O)C=C(C(C)(C)C)O2)cc1
InChIInChI=1S/C40H44N2O4/c1-39(2,3)35-23-25(21-33(45-35)27-11-15-29(16-12-27)41(7)8)19-31-37(43)32(38(31)44)20-26-22-34(46-36(24-26)40(4,5)6)28-13-17-30(18-14-28)42(9)10/h11-24H,1-10H3
InChIKeyFXXOJGLHASOKJM-UHFFFAOYSA-N
XLogP7.08
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)
CID 54349576
[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 13350773
[4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 159070165
[4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 161367279
[4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 5351098
CID 58741818
CID 58741818
2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140670475
2-[[2-tert-butyl-6-(3,4-dibromophenyl)pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58741832
bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane
CID 54201575
[4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 139768892
2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 159893944
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one
CID 2301109

Frequently Asked Questions

What is the IUPAC name of 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate (CID 58741782) is 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate is CN(C)c1ccc(C2=CC(=CC3=C([O-])C(=CC4=CC(=C5C=CC(=[N+](C)C)C=C5)OC(C(C)(C)C)=C4)C3=O)C=C(C(C)(C)C)O2)cc1.
What is the InChIKey of 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is FXXOJGLHASOKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O4/c1-39(2,3)35-23-25(21-33(45-35)27-11-15-29(16-12-27)41(7)8)19-31-37(43)32(38(31)44)20-26-22-34(46-36(24-26)40(4,5)6)28-13-17-30(18-14-28)42(9)10/h11-24H,1-10H3.
What are the key properties of 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate?
2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 616.80 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 58741782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).