1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone

C31H25NO — CID 171734748

IUPAC1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(C)(C)c1c-2ccc2c1ccc1c(-c3cccc(C)c3)nccc12
InChIInChI=1S/C31H25NO/c1-18-6-5-7-21(16-18)30-27-13-12-25-22(23(27)14-15-32-30)10-11-26-24-9-8-20(19(2)33)17-28(24)31(3,4)29(25)26/h5-17H,1-4H3
InChIKeyNHTOEQHKFVCNKL-UHFFFAOYSA-N
MW427.55 g/mol
LogP7.87
Rot. Bonds2

About 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone

1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone (PubChem CID 171734748) has the molecular formula C31H25NO and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone.

Molecular Properties

Compound Name1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone
PubChem CID171734748
Molecular FormulaC31H25NO
Molecular Weight427.55 g/mol
Exact Mass427.19
IUPAC Name1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(C)(C)c1c-2ccc2c1ccc1c(-c3cccc(C)c3)nccc12
InChIInChI=1S/C31H25NO/c1-18-6-5-7-21(16-18)30-27-13-12-25-22(23(27)14-15-32-30)10-11-26-24-9-8-20(19(2)33)17-28(24)31(3,4)29(25)26/h5-17H,1-4H3
InChIKeyNHTOEQHKFVCNKL-UHFFFAOYSA-N
XLogP7.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline
CID 171734659
11,11-dimethyl-1-phenylfluoreno[2,1-f]isoquinoline
CID 171734741
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
7-(3-methylphenyl)-2,8-phenanthroline
CID 168852625
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
3,6,15,15,18-pentamethylhexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-3-amine
CID 139438660
1-[4-(3-methylphenyl)pyrimidin-2-yl]ethanone
CID 116901517
7,10,19,28,31,31-hexamethylnonacyclo[18.15.0.02,18.05,17.06,14.08,13.021,33.024,32.025,30]pentatriaconta-1(20),2(18),3,5(17),6(14),8(13),9,11,15,21(33),22,24(32),25(30),26,28,34-hexadecaene-7,19-diamine
CID 139438661
(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
CID 171734635
3,9,11,11-tetramethylbenzo[a]fluorene
CID 59806680
8-methyl-1-phenylnaphtho[2,1-f]isoquinoline
CID 118595090
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142

Frequently Asked Questions

What is the IUPAC name of 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone?
The IUPAC name of 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone (CID 171734748) is 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone.
What is the SMILES notation for 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone?
The canonical SMILES for 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone is CC(=O)c1ccc2c(c1)C(C)(C)c1c-2ccc2c1ccc1c(-c3cccc(C)c3)nccc12.
What is the InChIKey of 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone?
The InChIKey is NHTOEQHKFVCNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO/c1-18-6-5-7-21(16-18)30-27-13-12-25-22(23(27)14-15-32-30)10-11-26-24-9-8-20(19(2)33)17-28(24)31(3,4)29(25)26/h5-17H,1-4H3.
What are the key properties of 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone?
1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11,11-dimethyl-1-(3-methylphenyl)fluoreno[2,1-f]isoquinolin-9-yl]ethanone is sourced from PubChem (CID 171734748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).