6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile

C49H36FN3 — CID 121477980

IUPAC6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2ccc3c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4c4cc(C#N)c(F)cc4c3c2)c2ccccc21
InChIInChI=1S/C49H36FN3/c1-48(2)39-13-5-9-17-44(39)52(45-18-10-6-14-40(45)48)31-21-23-33-34-24-22-32(27-37(34)38-28-43(50)30(29-51)25-35(38)36(33)26-31)53-46-19-11-7-15-41(46)49(3,4)42-16-8-12-20-47(42)53/h5-28H,1-4H3
InChIKeyOYUGVEQNAACQAV-UHFFFAOYSA-N
MW685.85 g/mol
LogP13.38
Rot. Bonds2

About 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile

6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile (PubChem CID 121477980) has the molecular formula C49H36FN3 and a molecular weight of 685.85 g/mol. Its IUPAC name is 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile.

Molecular Properties

Compound Name6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile
PubChem CID121477980
Molecular FormulaC49H36FN3
Molecular Weight685.85 g/mol
Exact Mass685.29
IUPAC Name6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2ccc3c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4c4cc(C#N)c(F)cc4c3c2)c2ccccc21
InChIInChI=1S/C49H36FN3/c1-48(2)39-13-5-9-17-44(39)52(45-18-10-6-14-40(45)48)31-21-23-33-34-24-22-32(27-37(34)38-28-43(50)30(29-51)25-35(38)36(33)26-31)53-46-19-11-7-15-41(46)49(3,4)42-16-8-12-20-47(42)53/h5-28H,1-4H3
InChIKeyOYUGVEQNAACQAV-UHFFFAOYSA-N
XLogP13.38
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-methylbenzonitrile
CID 122435842
14'-(9,9-dimethylacridin-10-yl)-9,9-dimethylspiro[anthracene-10,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene]-5',6'-dicarbonitrile
CID 139374823
9,9-dimethyl-10-phenanthren-3-ylacridine
CID 155173536
2-(9,9-dimethylacridin-10-yl)benzene-1,3-dicarbonitrile
CID 145009819
2-carbazol-9-yl-10-[7-(2-carbazol-9-yl-9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine
CID 144799051
17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile
CID 155474427
2-[4-(9,9-dimethylacridin-10-yl)phenyl]pyridine-3,5-dicarbonitrile
CID 146653910
4-[7-(9,9-dimethylacridin-10-yl)-9,9-dimethyl-10-phenylacridin-2-yl]benzene-1,3-dicarbonitrile
CID 134579025
10-[6-(9,9-dimethylacridin-10-yl)-9,10-dinaphthalen-2-ylanthracen-2-yl]-9,9-dimethylacridine
CID 59219732
10-[6-(9,9-dimethylacridin-10-yl)-9,10-bis[3-(4-phenylphenyl)phenyl]anthracen-2-yl]-9,9-dimethylacridine
CID 59219909
4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,5-diphenylphenyl]benzonitrile
CID 155298681
4-[10-(9-fluorophenanthren-2-yl)-9,9-dimethylacridin-2-yl]-N,N-diphenylaniline
CID 89457920

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile?
The IUPAC name of 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile (CID 121477980) is 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile.
What is the SMILES notation for 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile?
The canonical SMILES for 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile is CC1(C)c2ccccc2N(c2ccc3c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4c4cc(C#N)c(F)cc4c3c2)c2ccccc21.
What is the InChIKey of 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile?
The InChIKey is OYUGVEQNAACQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36FN3/c1-48(2)39-13-5-9-17-44(39)52(45-18-10-6-14-40(45)48)31-21-23-33-34-24-22-32(27-37(34)38-28-43(50)30(29-51)25-35(38)36(33)26-31)53-46-19-11-7-15-41(46)49(3,4)42-16-8-12-20-47(42)53/h5-28H,1-4H3.
What are the key properties of 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile?
6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile has a molecular weight of 685.85 g/mol, XLogP of 13.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile is sourced from PubChem (CID 121477980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).