11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline

C30H22F3N — CID 171734659

IUPAC11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline
SMILESCc1cccc(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(C(F)(F)F)cc2C4(C)C)c1
InChIInChI=1S/C30H22F3N/c1-17-5-4-6-18(15-17)28-25-12-11-23-20(21(25)13-14-34-28)9-10-24-22-8-7-19(30(31,32)33)16-26(22)29(2,3)27(23)24/h4-16H,1-3H3
InChIKeyABQQDVQGLLTZTF-UHFFFAOYSA-N
MW453.51 g/mol
LogP8.69
Rot. Bonds1

About 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline

11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline (PubChem CID 171734659) has the molecular formula C30H22F3N and a molecular weight of 453.51 g/mol. Its IUPAC name is 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline.

Molecular Properties

Compound Name11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline
PubChem CID171734659
Molecular FormulaC30H22F3N
Molecular Weight453.51 g/mol
Exact Mass453.17
IUPAC Name11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline
SMILESCc1cccc(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(C(F)(F)F)cc2C4(C)C)c1
InChIInChI=1S/C30H22F3N/c1-17-5-4-6-18(15-17)28-25-12-11-23-20(21(25)13-14-34-28)9-10-24-22-8-7-19(30(31,32)33)16-26(22)29(2,3)27(23)24/h4-16H,1-3H3
InChIKeyABQQDVQGLLTZTF-UHFFFAOYSA-N
XLogP8.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone
CID 171734748
11,11-dimethyl-1-phenylfluoreno[2,1-f]isoquinoline
CID 171734741
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438
7-(3-methylphenyl)-2,8-phenanthroline
CID 168852625
4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
CID 154589558
15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164939746
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
1-iodo-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 170835758
8-methyl-1-phenylnaphtho[2,1-f]isoquinoline
CID 118595090
11,11-dimethyl-2,9-diphenylindeno[2,1-a]phenanthrene
CID 171742980
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline?
The IUPAC name of 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline (CID 171734659) is 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline.
What is the SMILES notation for 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline?
The canonical SMILES for 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline is Cc1cccc(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(C(F)(F)F)cc2C4(C)C)c1.
What is the InChIKey of 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline?
The InChIKey is ABQQDVQGLLTZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N/c1-17-5-4-6-18(15-17)28-25-12-11-23-20(21(25)13-14-34-28)9-10-24-22-8-7-19(30(31,32)33)16-26(22)29(2,3)27(23)24/h4-16H,1-3H3.
What are the key properties of 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline?
11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline has a molecular weight of 453.51 g/mol, XLogP of 8.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline is sourced from PubChem (CID 171734659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).