2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium

C37H23N4O10+ — CID 137292668

IUPAC2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium
SMILESO=[N+]([O-])c1ccc(C2=C/C(=C\C=C\c3cc(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)[o+]3)OC(c3ccc([N+](=O)[O-])cc3)=C2)cc1
InChIInChI=1S/C37H23N4O10/c42-38(43)30-12-4-24(5-13-30)28-20-34(50-36(22-28)26-8-16-32(17-9-26)40(46)47)2-1-3-35-21-29(25-6-14-31(15-7-25)39(44)45)23-37(51-35)27-10-18-33(19-11-27)41(48)49/h1-23H/q+1
InChIKeyZHFOWPKVKFAXAK-UHFFFAOYSA-N
MW683.61 g/mol
LogP9.58
Rot. Bonds10

About 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium

2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium (PubChem CID 137292668) has the molecular formula C37H23N4O10+ and a molecular weight of 683.61 g/mol. Its IUPAC name is 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium.

Molecular Properties

Compound Name2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium
PubChem CID137292668
Molecular FormulaC37H23N4O10+
Molecular Weight683.61 g/mol
Exact Mass683.14
IUPAC Name2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium
SMILESO=[N+]([O-])c1ccc(C2=C/C(=C\C=C\c3cc(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)[o+]3)OC(c3ccc([N+](=O)[O-])cc3)=C2)cc1
InChIInChI=1S/C37H23N4O10/c42-38(43)30-12-4-24(5-13-30)28-20-34(50-36(22-28)26-8-16-32(17-9-26)40(46)47)2-1-3-35-21-29(25-6-14-31(15-7-25)39(44)45)23-37(51-35)27-10-18-33(19-11-27)41(48)49/h1-23H/q+1
InChIKeyZHFOWPKVKFAXAK-UHFFFAOYSA-N
XLogP9.58
TPSA193.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.61
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium
CID 137292667
2,6-dinaphthalen-2-yl-4-(4-nitrophenyl)pyrylium
CID 101269925
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
CID 134912639
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
3-(4-nitrophenyl)benzaldehyde
CID 46193459
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 155542348

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium?
The IUPAC name of 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium (CID 137292668) is 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium.
What is the SMILES notation for 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium?
The canonical SMILES for 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium is O=[N+]([O-])c1ccc(C2=C/C(=C\C=C\c3cc(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)[o+]3)OC(c3ccc([N+](=O)[O-])cc3)=C2)cc1.
What is the InChIKey of 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium?
The InChIKey is ZHFOWPKVKFAXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N4O10/c42-38(43)30-12-4-24(5-13-30)28-20-34(50-36(22-28)26-8-16-32(17-9-26)40(46)47)2-1-3-35-21-29(25-6-14-31(15-7-25)39(44)45)23-37(51-35)27-10-18-33(19-11-27)41(48)49/h1-23H/q+1.
What are the key properties of 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium?
2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium has a molecular weight of 683.61 g/mol, XLogP of 9.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium is sourced from PubChem (CID 137292668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).