2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile

C173H172N18O8 — CID 89347655

IUPAC2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile
SMILESC=C1CC(/C=C/c2ccc(N(C)CCOc3cc(COc4ccc(C(C)(c5ccc(CCc6cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)c6)cc5)c5ccc(OCc6cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)c6)cc5)cc4)cc(OCCN(C)c4ccc(/C=C/C5=CC(=C(C#N)C#N)CC(C)(C)C5)cc4)c3)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C173H172N18O8/c1-122-81-130(83-139(82-122)145(108-174)109-175)26-19-124-35-53-154(54-36-124)188(15)71-77-194-164-91-137(92-165(96-164)195-78-72-189(16)157-59-41-127(42-60-157)23-30-134-86-142(148(114-180)115-181)105-170(6,7)100-134)120-198-160-65-49-152(50-66-160)173(12,151-47-33-123(34-48-151)20-27-131-89-162(192-75-69-186(13)155-55-37-125(38-56-155)21-28-132-84-140(146(110-176)111-177)103-168(2,3)98-132)95-163(90-131)193-76-70-187(14)156-57-39-126(40-58-156)22-29-133-85-141(147(112-178)113-179)104-169(4,5)99-133)153-51-67-161(68-52-153)199-121-138-93-166(196-79-73-190(17)158-61-43-128(44-62-158)24-31-135-87-143(149(116-182)117-183)106-171(8,9)101-135)97-167(94-138)197-80-74-191(18)159-63-45-129(46-64-159)25-32-136-88-144(150(118-184)119-185)107-172(10,11)102-136/h19,21-26,28-68,83-97H,1,20,27,69-82,98-107,120-121H2,2-18H3/b26-19+,28-21+,29-22+,30-23+,31-24+,32-25+
InChIKeyZSXWUZQEZFXMTQ-UXFLDFBHSA-N
MW2631.40 g/mol
LogP37.23
Rot. Bonds54

About 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 89347655) has the molecular formula C173H172N18O8 and a molecular weight of 2631.40 g/mol. Its IUPAC name is 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID89347655
Molecular FormulaC173H172N18O8
Molecular Weight2631.40 g/mol
Exact Mass2629.36
IUPAC Name2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile
SMILESC=C1CC(/C=C/c2ccc(N(C)CCOc3cc(COc4ccc(C(C)(c5ccc(CCc6cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)c6)cc5)c5ccc(OCc6cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)c6)cc5)cc4)cc(OCCN(C)c4ccc(/C=C/C5=CC(=C(C#N)C#N)CC(C)(C)C5)cc4)c3)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C173H172N18O8/c1-122-81-130(83-139(82-122)145(108-174)109-175)26-19-124-35-53-154(54-36-124)188(15)71-77-194-164-91-137(92-165(96-164)195-78-72-189(16)157-59-41-127(42-60-157)23-30-134-86-142(148(114-180)115-181)105-170(6,7)100-134)120-198-160-65-49-152(50-66-160)173(12,151-47-33-123(34-48-151)20-27-131-89-162(192-75-69-186(13)155-55-37-125(38-56-155)21-28-132-84-140(146(110-176)111-177)103-168(2,3)98-132)95-163(90-131)193-76-70-187(14)156-57-39-126(40-58-156)22-29-133-85-141(147(112-178)113-179)104-169(4,5)99-133)153-51-67-161(68-52-153)199-121-138-93-166(196-79-73-190(17)158-61-43-128(44-62-158)24-31-135-87-143(149(116-182)117-183)106-171(8,9)101-135)97-167(94-138)197-80-74-191(18)159-63-45-129(46-64-159)25-32-136-88-144(150(118-184)119-185)107-172(10,11)102-136/h19,21-26,28-68,83-97H,1,20,27,69-82,98-107,120-121H2,2-18H3/b26-19+,28-21+,29-22+,30-23+,31-24+,32-25+
InChIKeyZSXWUZQEZFXMTQ-UXFLDFBHSA-N
XLogP37.23
TPSA378.76 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds54
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002631.40
LogP ≤ 537.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile (CID 89347655) is 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile is C=C1CC(/C=C/c2ccc(N(C)CCOc3cc(COc4ccc(C(C)(c5ccc(CCc6cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)c6)cc5)c5ccc(OCc6cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)cc(OCCN(C)c7ccc(/C=C/C8=CC(=C(C#N)C#N)CC(C)(C)C8)cc7)c6)cc5)cc4)cc(OCCN(C)c4ccc(/C=C/C5=CC(=C(C#N)C#N)CC(C)(C)C5)cc4)c3)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is ZSXWUZQEZFXMTQ-UXFLDFBHSA-N. The full InChI is InChI=1S/C173H172N18O8/c1-122-81-130(83-139(82-122)145(108-174)109-175)26-19-124-35-53-154(54-36-124)188(15)71-77-194-164-91-137(92-165(96-164)195-78-72-189(16)157-59-41-127(42-60-157)23-30-134-86-142(148(114-180)115-181)105-170(6,7)100-134)120-198-160-65-49-152(50-66-160)173(12,151-47-33-123(34-48-151)20-27-131-89-162(192-75-69-186(13)155-55-37-125(38-56-155)21-28-132-84-140(146(110-176)111-177)103-168(2,3)98-132)95-163(90-131)193-76-70-187(14)156-57-39-126(40-58-156)22-29-133-85-141(147(112-178)113-179)104-169(4,5)99-133)153-51-67-161(68-52-153)199-121-138-93-166(196-79-73-190(17)158-61-43-128(44-62-158)24-31-135-87-143(149(116-182)117-183)106-171(8,9)101-135)97-167(94-138)197-80-74-191(18)159-63-45-129(46-64-159)25-32-136-88-144(150(118-184)119-185)107-172(10,11)102-136/h19,21-26,28-68,83-97H,1,20,27,69-82,98-107,120-121H2,2-18H3/b26-19+,28-21+,29-22+,30-23+,31-24+,32-25+.
What are the key properties of 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 2631.40 g/mol, XLogP of 37.23, 54 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-[4-[2-[3-[[4-[1-[4-[2-[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]ethyl]phenyl]-1-[4-[[3,5-bis[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]-5-[2-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylanilino]ethoxy]phenoxy]ethyl-methylamino]phenyl]ethenyl]-5-methylidenecyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 89347655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).