(Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile

C50H67N3O2 — CID 58835633

IUPAC(Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(=C\C)c1ccc2c3ccc(/C(C#N)=C/c4cc(OCCCCCCCC)c(C)cc4OCCCCCCCC)cc3n(CCCCCCCC)c2c1
InChIInChI=1S/C50H67N3O2/c1-7-11-14-17-20-23-30-53-47-35-40(26-28-44(47)45-29-27-41(36-48(45)53)46(10-4)52-6)43(38-51)34-42-37-49(54-31-24-21-18-15-12-8-2)39(5)33-50(42)55-32-25-22-19-16-13-9-3/h10,26-29,33-37H,7-9,11-25,30-32H2,1-5H3/b43-34+,46-10-
InChIKeyAUDQNEGIRCIHOB-ZDUKDITNSA-N
MW742.10 g/mol
LogP15.29
Rot. Bonds26

About (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile

(Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile (PubChem CID 58835633) has the molecular formula C50H67N3O2 and a molecular weight of 742.10 g/mol. Its IUPAC name is (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile
PubChem CID58835633
Molecular FormulaC50H67N3O2
Molecular Weight742.10 g/mol
Exact Mass741.52
IUPAC Name(Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(=C\C)c1ccc2c3ccc(/C(C#N)=C/c4cc(OCCCCCCCC)c(C)cc4OCCCCCCCC)cc3n(CCCCCCCC)c2c1
InChIInChI=1S/C50H67N3O2/c1-7-11-14-17-20-23-30-53-47-35-40(26-28-44(47)45-29-27-41(36-48(45)53)46(10-4)52-6)43(38-51)34-42-37-49(54-31-24-21-18-15-12-8-2)39(5)33-50(42)55-32-25-22-19-16-13-9-3/h10,26-29,33-37H,7-9,11-25,30-32H2,1-5H3/b43-34+,46-10-
InChIKeyAUDQNEGIRCIHOB-ZDUKDITNSA-N
XLogP15.29
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.10
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
CID 58282390
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
(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
(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
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline
CID 158938002
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
(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
(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
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803
(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile
CID 132936895

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile (CID 58835633) is (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile is [C-]#[N+]/C(=C\C)c1ccc2c3ccc(/C(C#N)=C/c4cc(OCCCCCCCC)c(C)cc4OCCCCCCCC)cc3n(CCCCCCCC)c2c1.
What is the InChIKey of (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile?
The InChIKey is AUDQNEGIRCIHOB-ZDUKDITNSA-N. The full InChI is InChI=1S/C50H67N3O2/c1-7-11-14-17-20-23-30-53-47-35-40(26-28-44(47)45-29-27-41(36-48(45)53)46(10-4)52-6)43(38-51)34-42-37-49(54-31-24-21-18-15-12-8-2)39(5)33-50(42)55-32-25-22-19-16-13-9-3/h10,26-29,33-37H,7-9,11-25,30-32H2,1-5H3/b43-34+,46-10-.
What are the key properties of (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile?
(Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile has a molecular weight of 742.10 g/mol, XLogP of 15.29, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 58835633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).