3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile

C35H33N5OS — CID 72515067

IUPAC3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile
SMILES[C-]#[N+]C(C#N)=CC(C=C(C#N)C#N)=Cc1ccc(C=C2C=C(C=Cc3ccc(N(CC)CCO)cc3)CC(C)(C)C2)s1
InChIInChI=1S/C35H33N5OS/c1-5-40(14-15-41)32-10-8-26(9-11-32)6-7-27-16-29(22-35(2,3)21-27)20-34-13-12-33(42-34)19-28(17-30(23-36)24-37)18-31(25-38)39-4/h6-13,16-20,41H,5,14-15,21-22H2,1-3H3
InChIKeyLGDHXCLEBMCNGR-UHFFFAOYSA-N
MW571.75 g/mol
LogP8.09
Rot. Bonds10

About 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile

3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile (PubChem CID 72515067) has the molecular formula C35H33N5OS and a molecular weight of 571.75 g/mol. Its IUPAC name is 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile.

Molecular Properties

Compound Name3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile
PubChem CID72515067
Molecular FormulaC35H33N5OS
Molecular Weight571.75 g/mol
Exact Mass571.24
IUPAC Name3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile
SMILES[C-]#[N+]C(C#N)=CC(C=C(C#N)C#N)=Cc1ccc(C=C2C=C(C=Cc3ccc(N(CC)CCO)cc3)CC(C)(C)C2)s1
InChIInChI=1S/C35H33N5OS/c1-5-40(14-15-41)32-10-8-26(9-11-32)6-7-27-16-29(22-35(2,3)21-27)20-34-13-12-33(42-34)19-28(17-30(23-36)24-37)18-31(25-38)39-4/h6-13,16-20,41H,5,14-15,21-22H2,1-3H3
InChIKeyLGDHXCLEBMCNGR-UHFFFAOYSA-N
XLogP8.09
TPSA99.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile?
The IUPAC name of 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile (CID 72515067) is 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile.
What is the SMILES notation for 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile?
The canonical SMILES for 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile is [C-]#[N+]C(C#N)=CC(C=C(C#N)C#N)=Cc1ccc(C=C2C=C(C=Cc3ccc(N(CC)CCO)cc3)CC(C)(C)C2)s1.
What is the InChIKey of 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile?
The InChIKey is LGDHXCLEBMCNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5OS/c1-5-40(14-15-41)32-10-8-26(9-11-32)6-7-27-16-29(22-35(2,3)21-27)20-34-13-12-33(42-34)19-28(17-30(23-36)24-37)18-31(25-38)39-4/h6-13,16-20,41H,5,14-15,21-22H2,1-3H3.
What are the key properties of 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile?
3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile has a molecular weight of 571.75 g/mol, XLogP of 8.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]thiophen-2-yl]methylidene]-5-isocyanopenta-1,4-diene-1,1,5-tricarbonitrile is sourced from PubChem (CID 72515067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).