(Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile

C72H94N2O4 — CID 10843718

IUPAC(Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile
SMILESCCCCCCCCCCCCOc1ccc2cc(/C=C(\C#N)c3ccc4c(OCCCCCC)c(/C(C#N)=C/c5ccc6cc(OCCCCCCCCCCCC)ccc6c5)ccc4c3OCCCCCC)ccc2c1
InChIInChI=1S/C72H94N2O4/c1-5-9-13-17-19-21-23-25-27-31-45-75-65-39-37-59-49-57(33-35-61(59)53-65)51-63(55-73)67-41-43-70-69(71(67)77-47-29-15-11-7-3)44-42-68(72(70)78-48-30-16-12-8-4)64(56-74)52-58-34-36-62-54-66(40-38-60(62)50-58)76-46-32-28-26-24-22-20-18-14-10-6-2/h33-44,49-54H,5-32,45-48H2,1-4H3/b63-51+,64-52+
InChIKeyXOICIEGKTOASHP-IOTGAPBISA-N
MW1051.55 g/mol
LogP21.79
Rot. Bonds40

About (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile

(Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile (PubChem CID 10843718) has the molecular formula C72H94N2O4 and a molecular weight of 1051.55 g/mol. Its IUPAC name is (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile
PubChem CID10843718
Molecular FormulaC72H94N2O4
Molecular Weight1051.55 g/mol
Exact Mass1050.72
IUPAC Name(Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile
SMILESCCCCCCCCCCCCOc1ccc2cc(/C=C(\C#N)c3ccc4c(OCCCCCC)c(/C(C#N)=C/c5ccc6cc(OCCCCCCCCCCCC)ccc6c5)ccc4c3OCCCCCC)ccc2c1
InChIInChI=1S/C72H94N2O4/c1-5-9-13-17-19-21-23-25-27-31-45-75-65-39-37-59-49-57(33-35-61(59)53-65)51-63(55-73)67-41-43-70-69(71(67)77-47-29-15-11-7-3)44-42-68(72(70)78-48-30-16-12-8-4)64(56-74)52-58-34-36-62-54-66(40-38-60(62)50-58)76-46-32-28-26-24-22-20-18-14-10-6-2/h33-44,49-54H,5-32,45-48H2,1-4H3/b63-51+,64-52+
InChIKeyXOICIEGKTOASHP-IOTGAPBISA-N
XLogP21.79
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.55
LogP ≤ 521.79
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'}

Analyze (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile with MolForge

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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
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
2,6,9,10-tetra(nonoxy)anthracene
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3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
(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
2-[(3-pentoxyphenyl)methylidene]propanedinitrile
CID 83476785
3,6,9,10-tetrabutoxyphenanthrene
CID 58825721
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804
1-chloro-6-octoxynaphthalene-2-carboxylic acid
CID 57123224
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile (CID 10843718) is (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile is CCCCCCCCCCCCOc1ccc2cc(/C=C(\C#N)c3ccc4c(OCCCCCC)c(/C(C#N)=C/c5ccc6cc(OCCCCCCCCCCCC)ccc6c5)ccc4c3OCCCCCC)ccc2c1.
What is the InChIKey of (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile?
The InChIKey is XOICIEGKTOASHP-IOTGAPBISA-N. The full InChI is InChI=1S/C72H94N2O4/c1-5-9-13-17-19-21-23-25-27-31-45-75-65-39-37-59-49-57(33-35-61(59)53-65)51-63(55-73)67-41-43-70-69(71(67)77-47-29-15-11-7-3)44-42-68(72(70)78-48-30-16-12-8-4)64(56-74)52-58-34-36-62-54-66(40-38-60(62)50-58)76-46-32-28-26-24-22-20-18-14-10-6-2/h33-44,49-54H,5-32,45-48H2,1-4H3/b63-51+,64-52+.
What are the key properties of (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile?
(Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile has a molecular weight of 1051.55 g/mol, XLogP of 21.79, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 10843718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).