6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile

C46H30FN3O — CID 121477981

IUPAC6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2ccc3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c4cc(C#N)c(F)cc4c3c2)c2ccccc21
InChIInChI=1S/C46H30FN3O/c1-46(2)37-11-3-5-13-40(37)49(41-14-6-4-12-38(41)46)29-19-22-32-34-24-30(50-42-15-7-9-17-44(42)51-45-18-10-8-16-43(45)50)20-21-31(34)33-23-28(27-48)39(47)26-36(33)35(32)25-29/h3-26H,1-2H3
InChIKeyVJKCROCUXAHUMB-UHFFFAOYSA-N
MW659.76 g/mol
LogP12.84
Rot. Bonds2

About 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile

6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile (PubChem CID 121477981) has the molecular formula C46H30FN3O and a molecular weight of 659.76 g/mol. Its IUPAC name is 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile.

Molecular Properties

Compound Name6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile
PubChem CID121477981
Molecular FormulaC46H30FN3O
Molecular Weight659.76 g/mol
Exact Mass659.24
IUPAC Name6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2ccc3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c4cc(C#N)c(F)cc4c3c2)c2ccccc21
InChIInChI=1S/C46H30FN3O/c1-46(2)37-11-3-5-13-40(37)49(41-14-6-4-12-38(41)46)29-19-22-32-34-24-30(50-42-15-7-9-17-44(42)51-45-18-10-8-16-43(45)50)20-21-31(34)33-23-28(27-48)39(47)26-36(33)35(32)25-29/h3-26H,1-2H3
InChIKeyVJKCROCUXAHUMB-UHFFFAOYSA-N
XLogP12.84
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile?
The IUPAC name of 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile (CID 121477981) is 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile.
What is the SMILES notation for 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile?
The canonical SMILES for 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile is CC1(C)c2ccccc2N(c2ccc3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c4cc(C#N)c(F)cc4c3c2)c2ccccc21.
What is the InChIKey of 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile?
The InChIKey is VJKCROCUXAHUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30FN3O/c1-46(2)37-11-3-5-13-40(37)49(41-14-6-4-12-38(41)46)29-19-22-32-34-24-30(50-42-15-7-9-17-44(42)51-45-18-10-8-16-43(45)50)20-21-31(34)33-23-28(27-48)39(47)26-36(33)35(32)25-29/h3-26H,1-2H3.
What are the key properties of 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile?
6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile has a molecular weight of 659.76 g/mol, XLogP of 12.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-yltriphenylene-2-carbonitrile is sourced from PubChem (CID 121477981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).