(Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde

C82H122N4O6S2 — CID 160869936

IUPAC(Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde
SMILESC/C=C(\C#N)c1cc(OCCCCCCCCCCCC)c(/C(C#N)=C/c2ccc(C)s2)cc1OCCCCCCCCCCCC.O=Cc1ccc(C=O)s1.[C-]#[N+]Cc1cc(OCCCCCCCCCCCC)c(CC#N)cc1OCCCCCCCCCCCC
InChIInChI=1S/C42H62N2O2S.C34H56N2O2.C6H4O2S/c1-5-8-10-12-14-16-18-20-22-24-28-45-41-32-40(37(34-44)30-38-27-26-35(4)47-38)42(31-39(41)36(7-3)33-43)46-29-25-23-21-19-17-15-13-11-9-6-2;1-4-6-8-10-12-14-16-18-20-22-26-37-33-29-32(30-36-3)34(28-31(33)24-25-35)38-27-23-21-19-17-15-13-11-9-7-5-2;7-3-5-1-2-6(4-8)9-5/h7,26-27,30-32H,5-6,8-25,28-29H2,1-4H3;28-29H,4-24,26-27,30H2,1-2H3;1-4H/b36-7+,37-30+;;
InChIKeySLPXLTNNYFTUNQ-HZTUMQROSA-N
MW1324.03 g/mol
LogP25.79
Rot. Bonds55

About (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde

(Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde (PubChem CID 160869936) has the molecular formula C82H122N4O6S2 and a molecular weight of 1324.03 g/mol. Its IUPAC name is (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde.

Molecular Properties

Compound Name(Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde
PubChem CID160869936
Molecular FormulaC82H122N4O6S2
Molecular Weight1324.03 g/mol
Exact Mass1322.88
IUPAC Name(Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde
SMILESC/C=C(\C#N)c1cc(OCCCCCCCCCCCC)c(/C(C#N)=C/c2ccc(C)s2)cc1OCCCCCCCCCCCC.O=Cc1ccc(C=O)s1.[C-]#[N+]Cc1cc(OCCCCCCCCCCCC)c(CC#N)cc1OCCCCCCCCCCCC
InChIInChI=1S/C42H62N2O2S.C34H56N2O2.C6H4O2S/c1-5-8-10-12-14-16-18-20-22-24-28-45-41-32-40(37(34-44)30-38-27-26-35(4)47-38)42(31-39(41)36(7-3)33-43)46-29-25-23-21-19-17-15-13-11-9-6-2;1-4-6-8-10-12-14-16-18-20-22-26-37-33-29-32(30-36-3)34(28-31(33)24-25-35)38-27-23-21-19-17-15-13-11-9-7-5-2;7-3-5-1-2-6(4-8)9-5/h7,26-27,30-32H,5-6,8-25,28-29H2,1-4H3;28-29H,4-24,26-27,30H2,1-2H3;1-4H/b36-7+,37-30+;;
InChIKeySLPXLTNNYFTUNQ-HZTUMQROSA-N
XLogP25.79
TPSA146.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds55
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.03
LogP ≤ 525.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde with MolForge

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Related Compounds

2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile
CID 157363147
(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
CID 58282390
(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile
CID 123468853
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957
2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
CID 640270
2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 178069419
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
2-(2,5-didecoxyphenyl)prop-2-enenitrile
CID 100936696
(Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile
CID 59906804
2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
CID 102359045
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
5-[2-(5-methylthiophen-2-yl)ethenyl]thiophene-2-carbaldehyde
CID 85145052

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde?
The IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde (CID 160869936) is (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde.
What is the SMILES notation for (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde?
The canonical SMILES for (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde is C/C=C(\C#N)c1cc(OCCCCCCCCCCCC)c(/C(C#N)=C/c2ccc(C)s2)cc1OCCCCCCCCCCCC.O=Cc1ccc(C=O)s1.[C-]#[N+]Cc1cc(OCCCCCCCCCCCC)c(CC#N)cc1OCCCCCCCCCCCC.
What is the InChIKey of (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde?
The InChIKey is SLPXLTNNYFTUNQ-HZTUMQROSA-N. The full InChI is InChI=1S/C42H62N2O2S.C34H56N2O2.C6H4O2S/c1-5-8-10-12-14-16-18-20-22-24-28-45-41-32-40(37(34-44)30-38-27-26-35(4)47-38)42(31-39(41)36(7-3)33-43)46-29-25-23-21-19-17-15-13-11-9-6-2;1-4-6-8-10-12-14-16-18-20-22-26-37-33-29-32(30-36-3)34(28-31(33)24-25-35)38-27-23-21-19-17-15-13-11-9-7-5-2;7-3-5-1-2-6(4-8)9-5/h7,26-27,30-32H,5-6,8-25,28-29H2,1-4H3;28-29H,4-24,26-27,30H2,1-2H3;1-4H/b36-7+,37-30+;;.
What are the key properties of (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde?
(Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde has a molecular weight of 1324.03 g/mol, XLogP of 25.79, 55 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde is sourced from PubChem (CID 160869936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).