ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine

C30H39F3N2S — CID 143763108

IUPACethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine
SMILESC=C(NCc1cccs1)C(/N=C(C)\C(=C/C(=C\C)c1cccc(CCC)c1)C(F)(F)F)=C(C)C.CC
InChIInChI=1S/C28H33F3N2S.C2H6/c1-7-11-22-12-9-13-24(16-22)23(8-2)17-26(28(29,30)31)20(5)33-27(19(3)4)21(6)32-18-25-14-10-15-34-25;1-2/h8-10,12-17,32H,6-7,11,18H2,1-5H3;1-2H3/b23-8+,26-17+,33-20+;
InChIKeyBLRNBMLIBKZDQB-BHAYCVRTSA-N
MW516.72 g/mol
LogP9.68
Rot. Bonds10

About ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine

ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine (PubChem CID 143763108) has the molecular formula C30H39F3N2S and a molecular weight of 516.72 g/mol. Its IUPAC name is ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine.

Molecular Properties

Compound Nameethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine
PubChem CID143763108
Molecular FormulaC30H39F3N2S
Molecular Weight516.72 g/mol
Exact Mass516.28
IUPAC Nameethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine
SMILESC=C(NCc1cccs1)C(/N=C(C)\C(=C/C(=C\C)c1cccc(CCC)c1)C(F)(F)F)=C(C)C.CC
InChIInChI=1S/C28H33F3N2S.C2H6/c1-7-11-22-12-9-13-24(16-22)23(8-2)17-26(28(29,30)31)20(5)33-27(19(3)4)21(6)32-18-25-14-10-15-34-25;1-2/h8-10,12-17,32H,6-7,11,18H2,1-5H3;1-2H3/b23-8+,26-17+,33-20+;
InChIKeyBLRNBMLIBKZDQB-BHAYCVRTSA-N
XLogP9.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine?
The IUPAC name of ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine (CID 143763108) is ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine.
What is the SMILES notation for ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine?
The canonical SMILES for ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine is C=C(NCc1cccs1)C(/N=C(C)\C(=C/C(=C\C)c1cccc(CCC)c1)C(F)(F)F)=C(C)C.CC.
What is the InChIKey of ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine?
The InChIKey is BLRNBMLIBKZDQB-BHAYCVRTSA-N. The full InChI is InChI=1S/C28H33F3N2S.C2H6/c1-7-11-22-12-9-13-24(16-22)23(8-2)17-26(28(29,30)31)20(5)33-27(19(3)4)21(6)32-18-25-14-10-15-34-25;1-2/h8-10,12-17,32H,6-7,11,18H2,1-5H3;1-2H3/b23-8+,26-17+,33-20+;.
What are the key properties of ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine?
ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine has a molecular weight of 516.72 g/mol, XLogP of 9.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine is sourced from PubChem (CID 143763108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).