2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile

C53H60N2O4 — CID 10676748

IUPAC2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(/C=C/C3=CC(=C(C#N)C#N)CC(C)(C)C3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
InChIInChI=1S/C53H60N2O4/c1-7-22-56-49-39-14-11-15-40(49)30-42-17-13-19-44(51(42)58-24-9-3)32-46-27-37(20-21-38-28-47(48(35-54)36-55)34-53(5,6)33-38)26-45(52(46)59-25-10-4)31-43-18-12-16-41(29-39)50(43)57-23-8-2/h11-21,26-28H,7-10,22-25,29-34H2,1-6H3/b21-20+
InChIKeyPGQKIVZZUHRDFB-QZQOTICOSA-N
MW789.07 g/mol
LogP12.62
Rot. Bonds14

About 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile

2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 10676748) has the molecular formula C53H60N2O4 and a molecular weight of 789.07 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID10676748
Molecular FormulaC53H60N2O4
Molecular Weight789.07 g/mol
Exact Mass788.46
IUPAC Name2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(/C=C/C3=CC(=C(C#N)C#N)CC(C)(C)C3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
InChIInChI=1S/C53H60N2O4/c1-7-22-56-49-39-14-11-15-40(49)30-42-17-13-19-44(51(42)58-24-9-3)32-46-27-37(20-21-38-28-47(48(35-54)36-55)34-53(5,6)33-38)26-45(52(46)59-25-10-4)31-43-18-12-16-41(29-39)50(43)57-23-8-2/h11-21,26-28H,7-10,22-25,29-34H2,1-6H3/b21-20+
InChIKeyPGQKIVZZUHRDFB-QZQOTICOSA-N
XLogP12.62
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.07
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile with MolForge

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Related Compounds

5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 50923338
5-[(Z)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101411586
2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 9032665
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile
CID 132525726
CID 136859571
CID 136859571
2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 101240822
2-[3-[(E)-2-[4-(N-(4-formylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 122383227
2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 102165835
(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol
CID 101010259
2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 102475239
2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 101240821

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile (CID 10676748) is 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile is CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(/C=C/C3=CC(=C(C#N)C#N)CC(C)(C)C3)cc(c1OCCC)Cc1cccc(c1OCCC)C2.
What is the InChIKey of 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is PGQKIVZZUHRDFB-QZQOTICOSA-N. The full InChI is InChI=1S/C53H60N2O4/c1-7-22-56-49-39-14-11-15-40(49)30-42-17-13-19-44(51(42)58-24-9-3)32-46-27-37(20-21-38-28-47(48(35-54)36-55)34-53(5,6)33-38)26-45(52(46)59-25-10-4)31-43-18-12-16-41(29-39)50(43)57-23-8-2/h11-21,26-28H,7-10,22-25,29-34H2,1-6H3/b21-20+.
What are the key properties of 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 789.07 g/mol, XLogP of 12.62, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 10676748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).