2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile

C36H20N6O2 — CID 12655859

IUPAC2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile
SMILESN#CC(C#N)(c1ccc(C(C#N)(C#N)c2ccc3c(c2)Oc2ccccc2N3)cc1)c1ccc2c(c1)Oc1ccccc1N2
InChIInChI=1S/C36H20N6O2/c37-19-35(20-38,25-13-15-29-33(17-25)43-31-7-3-1-5-27(31)41-29)23-9-11-24(12-10-23)36(21-39,22-40)26-14-16-30-34(18-26)44-32-8-4-2-6-28(32)42-30/h1-18,41-42H
InChIKeyIQWQCWDUWFSMPM-UHFFFAOYSA-N
MW568.60 g/mol
LogP8.05
Rot. Bonds4

About 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile

2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile (PubChem CID 12655859) has the molecular formula C36H20N6O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile.

Molecular Properties

Compound Name2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile
PubChem CID12655859
Molecular FormulaC36H20N6O2
Molecular Weight568.60 g/mol
Exact Mass568.16
IUPAC Name2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile
SMILESN#CC(C#N)(c1ccc(C(C#N)(C#N)c2ccc3c(c2)Oc2ccccc2N3)cc1)c1ccc2c(c1)Oc1ccccc1N2
InChIInChI=1S/C36H20N6O2/c37-19-35(20-38,25-13-15-29-33(17-25)43-31-7-3-1-5-27(31)41-29)23-9-11-24(12-10-23)36(21-39,22-40)26-14-16-30-34(18-26)44-32-8-4-2-6-28(32)42-30/h1-18,41-42H
InChIKeyIQWQCWDUWFSMPM-UHFFFAOYSA-N
XLogP8.05
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile?
The IUPAC name of 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile (CID 12655859) is 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile.
What is the SMILES notation for 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile?
The canonical SMILES for 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile is N#CC(C#N)(c1ccc(C(C#N)(C#N)c2ccc3c(c2)Oc2ccccc2N3)cc1)c1ccc2c(c1)Oc1ccccc1N2.
What is the InChIKey of 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile?
The InChIKey is IQWQCWDUWFSMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6O2/c37-19-35(20-38,25-13-15-29-33(17-25)43-31-7-3-1-5-27(31)41-29)23-9-11-24(12-10-23)36(21-39,22-40)26-14-16-30-34(18-26)44-32-8-4-2-6-28(32)42-30/h1-18,41-42H.
What are the key properties of 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile?
2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile has a molecular weight of 568.60 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[dicyano(10H-phenoxazin-3-yl)methyl]phenyl]-2-(10H-phenoxazin-3-yl)propanedinitrile is sourced from PubChem (CID 12655859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).