4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile

C32H16Cl2N4O2 — CID 138457543

IUPAC4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2ccc3c(Cl)c4c(=O)n5c(/C=C/c6ccc(C#N)cc6)ccc5c(Cl)c4c(=O)n23)cc1
InChIInChI=1S/C32H16Cl2N4O2/c33-29-25-15-13-23(11-9-19-1-5-21(17-35)6-2-19)37(25)31(39)27-28(29)32(40)38-24(14-16-26(38)30(27)34)12-10-20-3-7-22(18-36)8-4-20/h1-16H/b11-9+,12-10+
InChIKeyGCCMWEOWAVIYTD-WGDLNXRISA-N
MW559.41 g/mol
LogP6.89
Rot. Bonds4

About 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile

4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile (PubChem CID 138457543) has the molecular formula C32H16Cl2N4O2 and a molecular weight of 559.41 g/mol. Its IUPAC name is 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile
PubChem CID138457543
Molecular FormulaC32H16Cl2N4O2
Molecular Weight559.41 g/mol
Exact Mass558.07
IUPAC Name4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2ccc3c(Cl)c4c(=O)n5c(/C=C/c6ccc(C#N)cc6)ccc5c(Cl)c4c(=O)n23)cc1
InChIInChI=1S/C32H16Cl2N4O2/c33-29-25-15-13-23(11-9-19-1-5-21(17-35)6-2-19)37(25)31(39)27-28(29)32(40)38-24(14-16-26(38)30(27)34)12-10-20-3-7-22(18-36)8-4-20/h1-16H/b11-9+,12-10+
InChIKeyGCCMWEOWAVIYTD-WGDLNXRISA-N
XLogP6.89
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.41
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile (CID 138457543) is 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2ccc3c(Cl)c4c(=O)n5c(/C=C/c6ccc(C#N)cc6)ccc5c(Cl)c4c(=O)n23)cc1.
What is the InChIKey of 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile?
The InChIKey is GCCMWEOWAVIYTD-WGDLNXRISA-N. The full InChI is InChI=1S/C32H16Cl2N4O2/c33-29-25-15-13-23(11-9-19-1-5-21(17-35)6-2-19)37(25)31(39)27-28(29)32(40)38-24(14-16-26(38)30(27)34)12-10-20-3-7-22(18-36)8-4-20/h1-16H/b11-9+,12-10+.
What are the key properties of 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile?
4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile has a molecular weight of 559.41 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile is sourced from PubChem (CID 138457543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).