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

C36H26N4S2 — CID 139550200

IUPAC2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1c(C#N)c(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c1C#N
InChIInChI=1S/C36H26N4S2/c1-36(2,3)35-23(21-37)29(39-25-12-4-8-16-31(25)41-32-17-9-5-13-26(32)39)20-30(24(35)22-38)40-27-14-6-10-18-33(27)42-34-19-11-7-15-28(34)40/h4-20H,1-3H3
InChIKeyKDYFFQQUVDLQHU-UHFFFAOYSA-N
MW578.77 g/mol
LogP10.60
Rot. Bonds2

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

2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile (PubChem CID 139550200) has the molecular formula C36H26N4S2 and a molecular weight of 578.77 g/mol. Its IUPAC name is 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
PubChem CID139550200
Molecular FormulaC36H26N4S2
Molecular Weight578.77 g/mol
Exact Mass578.16
IUPAC Name2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1c(C#N)c(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c1C#N
InChIInChI=1S/C36H26N4S2/c1-36(2,3)35-23(21-37)29(39-25-12-4-8-16-31(25)41-32-17-9-5-13-26(32)39)20-30(24(35)22-38)40-27-14-6-10-18-33(27)42-34-19-11-7-15-28(34)40/h4-20H,1-3H3
InChIKeyKDYFFQQUVDLQHU-UHFFFAOYSA-N
XLogP10.60
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile (CID 139550200) is 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile is CC(C)(C)c1c(C#N)c(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c1C#N.
What is the InChIKey of 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile?
The InChIKey is KDYFFQQUVDLQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4S2/c1-36(2,3)35-23(21-37)29(39-25-12-4-8-16-31(25)41-32-17-9-5-13-26(32)39)20-30(24(35)22-38)40-27-14-6-10-18-33(27)42-34-19-11-7-15-28(34)40/h4-20H,1-3H3.
What are the key properties of 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile?
2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile has a molecular weight of 578.77 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139550200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).