(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile

C68H108N2O2S2 — CID 123468853

IUPAC(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile
SMILESCCCCCCCCCCCCOc1cc(/C(C#N)=C/c2cc(CCCCCCCCCCCC)cs2)c(OCCCCCCCCCCCC)cc1C(C#N)=Cc1cc(CCCCCCCCCCCC)cs1
InChIInChI=1S/C68H108N2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-63(73-57-59)51-61(55-69)65-53-68(72-48-44-40-36-32-28-24-20-16-12-8-4)66(54-67(65)71-47-43-39-35-31-27-23-19-15-11-7-3)62(56-70)52-64-50-60(58-74-64)46-42-38-34-30-26-22-18-14-10-6-2/h49-54,57-58H,5-48H2,1-4H3/b61-51+,62-52?
InChIKeyPRINBHFVOBXZKM-CMQMOYLZSA-N
MW1049.76 g/mol
LogP23.46
Rot. Bonds50

About (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile

(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile (PubChem CID 123468853) has the molecular formula C68H108N2O2S2 and a molecular weight of 1049.76 g/mol. Its IUPAC name is (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile
PubChem CID123468853
Molecular FormulaC68H108N2O2S2
Molecular Weight1049.76 g/mol
Exact Mass1048.79
IUPAC Name(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile
SMILESCCCCCCCCCCCCOc1cc(/C(C#N)=C/c2cc(CCCCCCCCCCCC)cs2)c(OCCCCCCCCCCCC)cc1C(C#N)=Cc1cc(CCCCCCCCCCCC)cs1
InChIInChI=1S/C68H108N2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-63(73-57-59)51-61(55-69)65-53-68(72-48-44-40-36-32-28-24-20-16-12-8-4)66(54-67(65)71-47-43-39-35-31-27-23-19-15-11-7-3)62(56-70)52-64-50-60(58-74-64)46-42-38-34-30-26-22-18-14-10-6-2/h49-54,57-58H,5-48H2,1-4H3/b61-51+,62-52?
InChIKeyPRINBHFVOBXZKM-CMQMOYLZSA-N
XLogP23.46
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.76
LogP ≤ 523.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 178069419
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
CID 58282390
(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
2-(2,5-didecoxyphenyl)prop-2-enenitrile
CID 100936696
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
(E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile
CID 132936894

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile (CID 123468853) is (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile is CCCCCCCCCCCCOc1cc(/C(C#N)=C/c2cc(CCCCCCCCCCCC)cs2)c(OCCCCCCCCCCCC)cc1C(C#N)=Cc1cc(CCCCCCCCCCCC)cs1.
What is the InChIKey of (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is PRINBHFVOBXZKM-CMQMOYLZSA-N. The full InChI is InChI=1S/C68H108N2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-59-49-63(73-57-59)51-61(55-69)65-53-68(72-48-44-40-36-32-28-24-20-16-12-8-4)66(54-67(65)71-47-43-39-35-31-27-23-19-15-11-7-3)62(56-70)52-64-50-60(58-74-64)46-42-38-34-30-26-22-18-14-10-6-2/h49-54,57-58H,5-48H2,1-4H3/b61-51+,62-52?.
What are the key properties of (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile?
(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 1049.76 g/mol, XLogP of 23.46, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 123468853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).