(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile

C120H208N2O4 — CID 177421920

IUPAC(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1ccc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(/C=C(\C#N)c2ccc(/C(C#N)=C/c3cc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)ccc3OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc2)c1
InChIInChI=1S/C120H208N2O4/c1-9-17-25-33-41-49-53-61-69-75-83-107(81-73-65-57-45-37-29-21-13-5)103-123-117-93-95-119(125-105-109(85-77-67-59-47-39-31-23-15-7)87-79-71-63-55-51-43-35-27-19-11-3)113(99-117)97-115(101-121)111-89-91-112(92-90-111)116(102-122)98-114-100-118(124-104-108(82-74-66-58-46-38-30-22-14-6)84-76-70-62-54-50-42-34-26-18-10-2)94-96-120(114)126-106-110(86-78-68-60-48-40-32-24-16-8)88-80-72-64-56-52-44-36-28-20-12-4/h89-100,107-110H,9-88,103-106H2,1-8H3/b115-97+,116-98+
InChIKeySDMWZBUVAWGWJM-MHHFMIMOSA-N
MW1742.99 g/mol
LogP41.16
Rot. Bonds96

About (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile

(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile (PubChem CID 177421920) has the molecular formula C120H208N2O4 and a molecular weight of 1742.99 g/mol. Its IUPAC name is (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
PubChem CID177421920
Molecular FormulaC120H208N2O4
Molecular Weight1742.99 g/mol
Exact Mass1741.61
IUPAC Name(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1ccc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(/C=C(\C#N)c2ccc(/C(C#N)=C/c3cc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)ccc3OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc2)c1
InChIInChI=1S/C120H208N2O4/c1-9-17-25-33-41-49-53-61-69-75-83-107(81-73-65-57-45-37-29-21-13-5)103-123-117-93-95-119(125-105-109(85-77-67-59-47-39-31-23-15-7)87-79-71-63-55-51-43-35-27-19-11-3)113(99-117)97-115(101-121)111-89-91-112(92-90-111)116(102-122)98-114-100-118(124-104-108(82-74-66-58-46-38-30-22-14-6)84-76-70-62-54-50-42-34-26-18-10-2)94-96-120(114)126-106-110(86-78-68-60-48-40-32-24-16-8)88-80-72-64-56-52-44-36-28-20-12-4/h89-100,107-110H,9-88,103-106H2,1-8H3/b115-97+,116-98+
InChIKeySDMWZBUVAWGWJM-MHHFMIMOSA-N
XLogP41.16
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds96
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001742.99
LogP ≤ 541.16
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177426528
(Z)-3-[2,4-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,4-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177431792
(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
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 87836593
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
CID 150845739

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile (CID 177421920) is (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile is CCCCCCCCCCCCC(CCCCCCCCCC)COc1ccc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(/C=C(\C#N)c2ccc(/C(C#N)=C/c3cc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)ccc3OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc2)c1.
What is the InChIKey of (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The InChIKey is SDMWZBUVAWGWJM-MHHFMIMOSA-N. The full InChI is InChI=1S/C120H208N2O4/c1-9-17-25-33-41-49-53-61-69-75-83-107(81-73-65-57-45-37-29-21-13-5)103-123-117-93-95-119(125-105-109(85-77-67-59-47-39-31-23-15-7)87-79-71-63-55-51-43-35-27-19-11-3)113(99-117)97-115(101-121)111-89-91-112(92-90-111)116(102-122)98-114-100-118(124-104-108(82-74-66-58-46-38-30-22-14-6)84-76-70-62-54-50-42-34-26-18-10-2)94-96-120(114)126-106-110(86-78-68-60-48-40-32-24-16-8)88-80-72-64-56-52-44-36-28-20-12-4/h89-100,107-110H,9-88,103-106H2,1-8H3/b115-97+,116-98+.
What are the key properties of (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile?
(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile has a molecular weight of 1742.99 g/mol, XLogP of 41.16, 96 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 177421920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).