2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C56H52N6 — CID 154991976

IUPAC2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(N(c3ccccc3)c3ccc(CC4(C)CC(/C=C/c5cc6c7c(c5)CCCN7CCC6)=CC(=C(C#N)C#N)C4)cc3)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C56H52N6/c1-55(2)31-43(29-47(34-55)49(36-57)37-58)15-13-40-17-21-52(22-18-40)62(51-11-5-4-6-12-51)53-23-19-41(20-24-53)32-56(3)33-44(30-48(35-56)50(38-59)39-60)16-14-42-27-45-9-7-25-61-26-8-10-46(28-42)54(45)61/h4-6,11-24,27-30H,7-10,25-26,31-35H2,1-3H3/b15-13+,16-14+
InChIKeyWXRCSMBCXLQBGJ-WXUKJITCSA-N
MW809.07 g/mol
LogP13.28
Rot. Bonds9

About 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 154991976) has the molecular formula C56H52N6 and a molecular weight of 809.07 g/mol. Its IUPAC name is 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID154991976
Molecular FormulaC56H52N6
Molecular Weight809.07 g/mol
Exact Mass808.43
IUPAC Name2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(N(c3ccccc3)c3ccc(CC4(C)CC(/C=C/c5cc6c7c(c5)CCCN7CCC6)=CC(=C(C#N)C#N)C4)cc3)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C56H52N6/c1-55(2)31-43(29-47(34-55)49(36-57)37-58)15-13-40-17-21-52(22-18-40)62(51-11-5-4-6-12-51)53-23-19-41(20-24-53)32-56(3)33-44(30-48(35-56)50(38-59)39-60)16-14-42-27-45-9-7-25-61-26-8-10-46(28-42)54(45)61/h4-6,11-24,27-30H,7-10,25-26,31-35H2,1-3H3/b15-13+,16-14+
InChIKeyWXRCSMBCXLQBGJ-WXUKJITCSA-N
XLogP13.28
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.07
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 154991976) is 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/c2ccc(N(c3ccccc3)c3ccc(CC4(C)CC(/C=C/c5cc6c7c(c5)CCCN7CCC6)=CC(=C(C#N)C#N)C4)cc3)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is WXRCSMBCXLQBGJ-WXUKJITCSA-N. The full InChI is InChI=1S/C56H52N6/c1-55(2)31-43(29-47(34-55)49(36-57)37-58)15-13-40-17-21-52(22-18-40)62(51-11-5-4-6-12-51)53-23-19-41(20-24-53)32-56(3)33-44(30-48(35-56)50(38-59)39-60)16-14-42-27-45-9-7-25-61-26-8-10-46(28-42)54(45)61/h4-6,11-24,27-30H,7-10,25-26,31-35H2,1-3H3/b15-13+,16-14+.
What are the key properties of 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 809.07 g/mol, XLogP of 13.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 154991976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).