8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]

C36H50N2O4Se — CID 19743119

IUPAC8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]
SMILESC=Cc1cc([N+](=O)[O-])cc2c1OC1(C=C2)[Se]c2ccc(OC)cc2N1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H50N2O4Se/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-33-28-32(41-3)21-22-34(33)43-36(37)24-23-30-27-31(38(39)40)26-29(5-2)35(30)42-36/h5,21-24,26-28H,2,4,6-20,25H2,1,3H3
InChIKeyWUUCMVBGSLFZGH-UHFFFAOYSA-N
MW653.77 g/mol
LogP9.42
Rot. Bonds20

About 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]

8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene] (PubChem CID 19743119) has the molecular formula C36H50N2O4Se and a molecular weight of 653.77 g/mol. Its IUPAC name is 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene].

Molecular Properties

Compound Name8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]
PubChem CID19743119
Molecular FormulaC36H50N2O4Se
Molecular Weight653.77 g/mol
Exact Mass654.29
IUPAC Name8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]
SMILESC=Cc1cc([N+](=O)[O-])cc2c1OC1(C=C2)[Se]c2ccc(OC)cc2N1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H50N2O4Se/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-33-28-32(41-3)21-22-34(33)43-36(37)24-23-30-27-31(38(39)40)26-29(5-2)35(30)42-36/h5,21-24,26-28H,2,4,6-20,25H2,1,3H3
InChIKeyWUUCMVBGSLFZGH-UHFFFAOYSA-N
XLogP9.42
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]?
The IUPAC name of 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene] (CID 19743119) is 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene].
What is the SMILES notation for 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]?
The canonical SMILES for 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene] is C=Cc1cc([N+](=O)[O-])cc2c1OC1(C=C2)[Se]c2ccc(OC)cc2N1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]?
The InChIKey is WUUCMVBGSLFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O4Se/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-33-28-32(41-3)21-22-34(33)43-36(37)24-23-30-27-31(38(39)40)26-29(5-2)35(30)42-36/h5,21-24,26-28H,2,4,6-20,25H2,1,3H3.
What are the key properties of 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]?
8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene] has a molecular weight of 653.77 g/mol, XLogP of 9.42, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene] is sourced from PubChem (CID 19743119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).