2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile

C25H18N2O — CID 16753893

IUPAC2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile
SMILESCc1cc(C)c(C2=c3ccc(=C(C#N)C#N)cc3Oc3ccccc32)c(C)c1
InChIInChI=1S/C25H18N2O/c1-15-10-16(2)24(17(3)11-15)25-20-6-4-5-7-22(20)28-23-12-18(8-9-21(23)25)19(13-26)14-27/h4-12H,1-3H3
InChIKeyQKTKBCUDEIVOPX-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.16
Rot. Bonds1

About 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile

2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile (PubChem CID 16753893) has the molecular formula C25H18N2O and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile
PubChem CID16753893
Molecular FormulaC25H18N2O
Molecular Weight362.43 g/mol
Exact Mass362.14
IUPAC Name2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile
SMILESCc1cc(C)c(C2=c3ccc(=C(C#N)C#N)cc3Oc3ccccc32)c(C)c1
InChIInChI=1S/C25H18N2O/c1-15-10-16(2)24(17(3)11-15)25-20-6-4-5-7-22(20)28-23-12-18(8-9-21(23)25)19(13-26)14-27/h4-12H,1-3H3
InChIKeyQKTKBCUDEIVOPX-UHFFFAOYSA-N
XLogP4.16
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-propan-2-yl-2-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]methyl]-4,5-dihydro-1,3-oxazole
CID 16753894
9-(2,4-dimethylxanthen-9-ylidene)-2,4-dimethylxanthene
CID 71384029
12,17,29,34-tetrakis(2,4,6-trimethylphenyl)nonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1,3(18),4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 162416678
2-phenoxazin-3-ylidenepropanedinitrile
CID 13413067
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387
9-(2,7-dimethylfluoren-9-ylidene)xanthene
CID 90710576
8,16-bis(2,4,6-trimethylphenyl)thioxantheno[3,2-b]thioxanthene
CID 132538195
9-[2,3-di(xanthen-9-ylidene)cyclopropylidene]xanthene
CID 102008343
CID 134905872
CID 134905872
1,2-bis(2,4,6-trimethylphenyl)spiro[cyclopropene-3,9'-xanthene]
CID 122222950
2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile
CID 15598453
9-penta-1,4-diyn-3-ylidenexanthene
CID 11622860

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile?
The IUPAC name of 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile (CID 16753893) is 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile is Cc1cc(C)c(C2=c3ccc(=C(C#N)C#N)cc3Oc3ccccc32)c(C)c1.
What is the InChIKey of 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile?
The InChIKey is QKTKBCUDEIVOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O/c1-15-10-16(2)24(17(3)11-15)25-20-6-4-5-7-22(20)28-23-12-18(8-9-21(23)25)19(13-26)14-27/h4-12H,1-3H3.
What are the key properties of 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile?
2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile has a molecular weight of 362.43 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2,4,6-trimethylphenyl)xanthen-3-ylidene]propanedinitrile is sourced from PubChem (CID 16753893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).