2,2-bis(10H-phenoxazin-3-yl)propanedinitrile

C27H16N4O2 — CID 13413069

IUPAC2,2-bis(10H-phenoxazin-3-yl)propanedinitrile
SMILESN#CC(C#N)(c1ccc2c(c1)Oc1ccccc1N2)c1ccc2c(c1)Oc1ccccc1N2
InChIInChI=1S/C27H16N4O2/c28-15-27(16-29,17-9-11-21-25(13-17)32-23-7-3-1-5-19(23)30-21)18-10-12-22-26(14-18)33-24-8-4-2-6-20(24)31-22/h1-14,30-31H
InChIKeyITHLDSYWBJVNBD-UHFFFAOYSA-N
MW428.45 g/mol
LogP6.72
Rot. Bonds2

About 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile

2,2-bis(10H-phenoxazin-3-yl)propanedinitrile (PubChem CID 13413069) has the molecular formula C27H16N4O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile.

Molecular Properties

Compound Name2,2-bis(10H-phenoxazin-3-yl)propanedinitrile
PubChem CID13413069
Molecular FormulaC27H16N4O2
Molecular Weight428.45 g/mol
Exact Mass428.13
IUPAC Name2,2-bis(10H-phenoxazin-3-yl)propanedinitrile
SMILESN#CC(C#N)(c1ccc2c(c1)Oc1ccccc1N2)c1ccc2c(c1)Oc1ccccc1N2
InChIInChI=1S/C27H16N4O2/c28-15-27(16-29,17-9-11-21-25(13-17)32-23-7-3-1-5-19(23)30-21)18-10-12-22-26(14-18)33-24-8-4-2-6-20(24)31-22/h1-14,30-31H
InChIKeyITHLDSYWBJVNBD-UHFFFAOYSA-N
XLogP6.72
TPSA90.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile?
The IUPAC name of 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile (CID 13413069) is 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile.
What is the SMILES notation for 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile?
The canonical SMILES for 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile is N#CC(C#N)(c1ccc2c(c1)Oc1ccccc1N2)c1ccc2c(c1)Oc1ccccc1N2.
What is the InChIKey of 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile?
The InChIKey is ITHLDSYWBJVNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O2/c28-15-27(16-29,17-9-11-21-25(13-17)32-23-7-3-1-5-19(23)30-21)18-10-12-22-26(14-18)33-24-8-4-2-6-20(24)31-22/h1-14,30-31H.
What are the key properties of 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile?
2,2-bis(10H-phenoxazin-3-yl)propanedinitrile has a molecular weight of 428.45 g/mol, XLogP of 6.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(10H-phenoxazin-3-yl)propanedinitrile is sourced from PubChem (CID 13413069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).