(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile

C44H34N4O2S4 — CID 164759102

IUPAC(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(-c2cc3cc4c(cc3s2)-c2cc3sc(-c5sc(/C=C(\C#N)[N+]#[C-])cc5OCCC)cc3cc2C42CCCCC2)s1
InChIInChI=1S/C44H34N4O2S4/c1-5-12-49-36-20-30(18-28(24-45)47-3)51-42(36)40-16-26-14-34-32(22-38(26)53-40)33-23-39-27(15-35(33)44(34)10-8-7-9-11-44)17-41(54-39)43-37(50-13-6-2)21-31(52-43)19-29(25-46)48-4/h14-23H,5-13H2,1-2H3/b28-18-,29-19+
InChIKeyRBHGJHWOWSZPEE-SVJPUMPYSA-N
MW779.05 g/mol
LogP13.95
Rot. Bonds10

About (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 164759102) has the molecular formula C44H34N4O2S4 and a molecular weight of 779.05 g/mol. Its IUPAC name is (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
PubChem CID164759102
Molecular FormulaC44H34N4O2S4
Molecular Weight779.05 g/mol
Exact Mass778.16
IUPAC Name(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(-c2cc3cc4c(cc3s2)-c2cc3sc(-c5sc(/C=C(\C#N)[N+]#[C-])cc5OCCC)cc3cc2C42CCCCC2)s1
InChIInChI=1S/C44H34N4O2S4/c1-5-12-49-36-20-30(18-28(24-45)47-3)51-42(36)40-16-26-14-34-32(22-38(26)53-40)33-23-39-27(15-35(33)44(34)10-8-7-9-11-44)17-41(54-39)43-37(50-13-6-2)21-31(52-43)19-29(25-46)48-4/h14-23H,5-13H2,1-2H3/b28-18-,29-19+
InChIKeyRBHGJHWOWSZPEE-SVJPUMPYSA-N
XLogP13.95
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.05
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 164759102) is (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(-c2cc3cc4c(cc3s2)-c2cc3sc(-c5sc(/C=C(\C#N)[N+]#[C-])cc5OCCC)cc3cc2C42CCCCC2)s1.
What is the InChIKey of (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is RBHGJHWOWSZPEE-SVJPUMPYSA-N. The full InChI is InChI=1S/C44H34N4O2S4/c1-5-12-49-36-20-30(18-28(24-45)47-3)51-42(36)40-16-26-14-34-32(22-38(26)53-40)33-23-39-27(15-35(33)44(34)10-8-7-9-11-44)17-41(54-39)43-37(50-13-6-2)21-31(52-43)19-29(25-46)48-4/h14-23H,5-13H2,1-2H3/b28-18-,29-19+.
What are the key properties of (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 779.05 g/mol, XLogP of 13.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 164759102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).