10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile

C24H15N2O+ — CID 139738939

IUPAC10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(O[n+]2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C24H15N2O/c25-15-23-19-9-3-5-11-21(19)24(22-12-6-4-10-20(22)23)27-26-14-13-17-7-1-2-8-18(17)16-26/h1-14,16H/q+1
InChIKeyVBFZZWURLDKCMH-UHFFFAOYSA-N
MW347.40 g/mol
LogP5.15
Rot. Bonds2

About 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile

10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile (PubChem CID 139738939) has the molecular formula C24H15N2O+ and a molecular weight of 347.40 g/mol. Its IUPAC name is 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile.

Molecular Properties

Compound Name10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile
PubChem CID139738939
Molecular FormulaC24H15N2O+
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(O[n+]2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C24H15N2O/c25-15-23-19-9-3-5-11-21(19)24(22-12-6-4-10-20(22)23)27-26-14-13-17-7-1-2-8-18(17)16-26/h1-14,16H/q+1
InChIKeyVBFZZWURLDKCMH-UHFFFAOYSA-N
XLogP5.15
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile
CID 139737461
10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738012
2-(4-methylphenoxy)isoquinolin-2-ium
CID 139740568
2-azulen-2-yloxyisoquinolin-2-ium
CID 139739000
10-methylanthracene-9-carbonitrile
CID 12617916
10-bromoanthracene-9-carbonitrile
CID 11543731
2-(fluoromethoxy)isoquinolin-2-ium
CID 139739099
2-phenoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739261
1-methylisoquinoline-3,4-dicarbonitrile
CID 89141379
phenanthrene-1,2-dicarbonitrile
CID 19041876
2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740549
anthracene-2,9-dicarbonitrile
CID 22395387

Frequently Asked Questions

What is the IUPAC name of 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile?
The IUPAC name of 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile (CID 139738939) is 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile.
What is the SMILES notation for 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile?
The canonical SMILES for 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile is N#Cc1c2ccccc2c(O[n+]2ccc3ccccc3c2)c2ccccc12.
What is the InChIKey of 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile?
The InChIKey is VBFZZWURLDKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N2O/c25-15-23-19-9-3-5-11-21(19)24(22-12-6-4-10-20(22)23)27-26-14-13-17-7-1-2-8-18(17)16-26/h1-14,16H/q+1.
What are the key properties of 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile?
10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile has a molecular weight of 347.40 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isoquinolin-2-ium-2-yloxyanthracene-9-carbonitrile is sourced from PubChem (CID 139738939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).