2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile

C40H30N4S2 — CID 69121329

IUPAC2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
SMILESCCN1c2ccccc2Sc2cc(C=Cc3cc(C#N)c(C=Cc4ccc5c(c4)Sc4ccccc4N5CC)cc3C#N)ccc21
InChIInChI=1S/C40H30N4S2/c1-3-43-33-9-5-7-11-37(33)45-39-21-27(15-19-35(39)43)13-17-29-23-32(26-42)30(24-31(29)25-41)18-14-28-16-20-36-40(22-28)46-38-12-8-6-10-34(38)44(36)4-2/h5-24H,3-4H2,1-2H3
InChIKeyHBCVJUNARQCZFF-UHFFFAOYSA-N
MW630.84 g/mol
LogP11.02
Rot. Bonds6

About 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile

2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile (PubChem CID 69121329) has the molecular formula C40H30N4S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
PubChem CID69121329
Molecular FormulaC40H30N4S2
Molecular Weight630.84 g/mol
Exact Mass630.19
IUPAC Name2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
SMILESCCN1c2ccccc2Sc2cc(C=Cc3cc(C#N)c(C=Cc4ccc5c(c4)Sc4ccccc4N5CC)cc3C#N)ccc21
InChIInChI=1S/C40H30N4S2/c1-3-43-33-9-5-7-11-37(33)45-39-21-27(15-19-35(39)43)13-17-29-23-32(26-42)30(24-31(29)25-41)18-14-28-16-20-36-40(22-28)46-38-12-8-6-10-34(38)44(36)4-2/h5-24H,3-4H2,1-2H3
InChIKeyHBCVJUNARQCZFF-UHFFFAOYSA-N
XLogP11.02
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile (CID 69121329) is 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile is CCN1c2ccccc2Sc2cc(C=Cc3cc(C#N)c(C=Cc4ccc5c(c4)Sc4ccccc4N5CC)cc3C#N)ccc21.
What is the InChIKey of 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile?
The InChIKey is HBCVJUNARQCZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4S2/c1-3-43-33-9-5-7-11-37(33)45-39-21-27(15-19-35(39)43)13-17-29-23-32(26-42)30(24-31(29)25-41)18-14-28-16-20-36-40(22-28)46-38-12-8-6-10-34(38)44(36)4-2/h5-24H,3-4H2,1-2H3.
What are the key properties of 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile?
2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile has a molecular weight of 630.84 g/mol, XLogP of 11.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 69121329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).