11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline

C34H24F3NO — CID 171734609

IUPAC11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline
SMILESCc1cc(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(OC(F)(F)F)cc2C4(C)C)cc2ccccc12
InChIInChI=1S/C34H24F3NO/c1-19-16-21(17-20-6-4-5-7-23(19)20)32-29-13-12-27-24(25(29)14-15-38-32)10-11-28-26-9-8-22(39-34(35,36)37)18-30(26)33(2,3)31(27)28/h4-18H,1-3H3
InChIKeyMCZQTEMSNQXCRP-UHFFFAOYSA-N
MW519.57 g/mol
LogP9.72
Rot. Bonds2

About 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline

11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline (PubChem CID 171734609) has the molecular formula C34H24F3NO and a molecular weight of 519.57 g/mol. Its IUPAC name is 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline.

Molecular Properties

Compound Name11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline
PubChem CID171734609
Molecular FormulaC34H24F3NO
Molecular Weight519.57 g/mol
Exact Mass519.18
IUPAC Name11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline
SMILESCc1cc(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(OC(F)(F)F)cc2C4(C)C)cc2ccccc12
InChIInChI=1S/C34H24F3NO/c1-19-16-21(17-20-6-4-5-7-23(19)20)32-29-13-12-27-24(25(29)14-15-38-32)10-11-28-26-9-8-22(39-34(35,36)37)18-30(26)33(2,3)31(27)28/h4-18H,1-3H3
InChIKeyMCZQTEMSNQXCRP-UHFFFAOYSA-N
XLogP9.72
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 59.72
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

4-(6-Methoxynaphthalen-2-yl)isoquinoline
CID 24754344
3-(6-Methoxynaphthalen-2-yl)pyridine
CID 11506923
3-(6-Methoxynaphthalen-2-yl)-5-phenylpyridine
CID 25034426
4-(6-Methoxy-3-methylnaphthalen-2-yl)isoquinoline
CID 25034427
3-(3-Benzyl-6-methoxynaphthalen-2-yl)pyridine
CID 25129117
3-[3-(4-Methoxybenzyl)naphthalen-2-yl]pyridine
CID 25130848
3-(6-Methoxy-3-methylnaphthalen-2-yl)pyridine
CID 44586852
4-[4-(6-Methoxynaphthalen-2-yl)benzyl]pyridine
CID 46901928
Methyl 3-phenyl-7-isoquinolinyl ether
CID 1235204
3-(7-Methoxynaphthalen-2-yl)pyridine
CID 11708478
3-(6-Methoxynaphth-2-ylmethylene)anabaseine
CID 15982063
3-[6-Methoxy-3-(4-methoxybenzyl)naphthalen-2-yl]pyridine
CID 24896569

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline?
The IUPAC name of 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline (CID 171734609) is 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline.
What is the SMILES notation for 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline?
The canonical SMILES for 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline is Cc1cc(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(OC(F)(F)F)cc2C4(C)C)cc2ccccc12.
What is the InChIKey of 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline?
The InChIKey is MCZQTEMSNQXCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3NO/c1-19-16-21(17-20-6-4-5-7-23(19)20)32-29-13-12-27-24(25(29)14-15-38-32)10-11-28-26-9-8-22(39-34(35,36)37)18-30(26)33(2,3)31(27)28/h4-18H,1-3H3.
What are the key properties of 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline?
11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline has a molecular weight of 519.57 g/mol, XLogP of 9.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline is sourced from PubChem (CID 171734609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).