2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile

C36H25IN4S2 — CID 170275415

IUPAC2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
SMILESCCCCc1c(C#N)c(N2c3ccccc3Sc3ccccc32)c(I)c(N2c3ccccc3Sc3ccccc32)c1C#N
InChIInChI=1S/C36H25IN4S2/c1-2-3-12-23-24(21-38)35(40-26-13-4-8-17-30(26)42-31-18-9-5-14-27(31)40)34(37)36(25(23)22-39)41-28-15-6-10-19-32(28)43-33-20-11-7-16-29(33)41/h4-11,13-20H,2-3,12H2,1H3
InChIKeyWTNCBQQNRXZUMI-UHFFFAOYSA-N
MW704.66 g/mol
LogP11.25
Rot. Bonds5

About 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile

2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile (PubChem CID 170275415) has the molecular formula C36H25IN4S2 and a molecular weight of 704.66 g/mol. Its IUPAC name is 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
PubChem CID170275415
Molecular FormulaC36H25IN4S2
Molecular Weight704.66 g/mol
Exact Mass704.06
IUPAC Name2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
SMILESCCCCc1c(C#N)c(N2c3ccccc3Sc3ccccc32)c(I)c(N2c3ccccc3Sc3ccccc32)c1C#N
InChIInChI=1S/C36H25IN4S2/c1-2-3-12-23-24(21-38)35(40-26-13-4-8-17-30(26)42-31-18-9-5-14-27(31)40)34(37)36(25(23)22-39)41-28-15-6-10-19-32(28)43-33-20-11-7-16-29(33)41/h4-11,13-20H,2-3,12H2,1H3
InChIKeyWTNCBQQNRXZUMI-UHFFFAOYSA-N
XLogP11.25
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-(4-butylphenyl)phenothiazine
CID 22381652
10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
CID 139680602
4,6-difluoro-2-phenothiazin-10-ylpyrimidine-5-carbonitrile
CID 146669264
6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile
CID 145009594
2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile
CID 134169867
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 139550200
10-butylphenothiazine;propane
CID 177020956
4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile
CID 139549866
phenothiazine-10-carbonitrile
CID 15926111
10-methyl-3,4-dioctylphenothiazine
CID 20563193
1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680609

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile (CID 170275415) is 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile is CCCCc1c(C#N)c(N2c3ccccc3Sc3ccccc32)c(I)c(N2c3ccccc3Sc3ccccc32)c1C#N.
What is the InChIKey of 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile?
The InChIKey is WTNCBQQNRXZUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25IN4S2/c1-2-3-12-23-24(21-38)35(40-26-13-4-8-17-30(26)42-31-18-9-5-14-27(31)40)34(37)36(25(23)22-39)41-28-15-6-10-19-32(28)43-33-20-11-7-16-29(33)41/h4-11,13-20H,2-3,12H2,1H3.
What are the key properties of 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile?
2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile has a molecular weight of 704.66 g/mol, XLogP of 11.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170275415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).