4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile

C36H26N4O2 — CID 139549866

IUPAC4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile
SMILESCCc1c(C#N)c(N2c3ccccc3Oc3ccccc32)c(C#N)c(CC)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C36H26N4O2/c1-3-23-25(21-37)36(40-29-15-7-11-19-33(29)42-34-20-12-8-16-30(34)40)26(22-38)24(4-2)35(23)39-27-13-5-9-17-31(27)41-32-18-10-6-14-28(32)39/h5-20H,3-4H2,1-2H3
InChIKeyOVSANCLCESZFEC-UHFFFAOYSA-N
MW546.63 g/mol
LogP9.71
Rot. Bonds4

About 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile

4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile (PubChem CID 139549866) has the molecular formula C36H26N4O2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile
PubChem CID139549866
Molecular FormulaC36H26N4O2
Molecular Weight546.63 g/mol
Exact Mass546.21
IUPAC Name4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile
SMILESCCc1c(C#N)c(N2c3ccccc3Oc3ccccc32)c(C#N)c(CC)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C36H26N4O2/c1-3-23-25(21-37)36(40-29-15-7-11-19-33(29)42-34-20-12-8-16-30(34)40)26(22-38)24(4-2)35(23)39-27-13-5-9-17-31(27)41-32-18-10-6-14-28(32)39/h5-20H,3-4H2,1-2H3
InChIKeyOVSANCLCESZFEC-UHFFFAOYSA-N
XLogP9.71
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile (CID 139549866) is 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile is CCc1c(C#N)c(N2c3ccccc3Oc3ccccc32)c(C#N)c(CC)c1N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile?
The InChIKey is OVSANCLCESZFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O2/c1-3-23-25(21-37)36(40-29-15-7-11-19-33(29)42-34-20-12-8-16-30(34)40)26(22-38)24(4-2)35(23)39-27-13-5-9-17-31(27)41-32-18-10-6-14-28(32)39/h5-20H,3-4H2,1-2H3.
What are the key properties of 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile?
4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile has a molecular weight of 546.63 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139549866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).