6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium

C27H25FN+ — CID 155639290

IUPAC6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium
SMILESCc1c(-c2c3ccc(F)cc3cc[n+]2C)cc2c(c1C)-c1ccccc1C2(C)C
InChIInChI=1S/C27H25FN/c1-16-17(2)25-21-8-6-7-9-23(21)27(3,4)24(25)15-22(16)26-20-11-10-19(28)14-18(20)12-13-29(26)5/h6-15H,1-5H3/q+1
InChIKeyIYTCLHAXRQGHMZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.39
Rot. Bonds1

About 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium

6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium (PubChem CID 155639290) has the molecular formula C27H25FN+ and a molecular weight of 382.50 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium
PubChem CID155639290
Molecular FormulaC27H25FN+
Molecular Weight382.50 g/mol
Exact Mass382.20
IUPAC Name6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium
SMILESCc1c(-c2c3ccc(F)cc3cc[n+]2C)cc2c(c1C)-c1ccccc1C2(C)C
InChIInChI=1S/C27H25FN/c1-16-17(2)25-21-8-6-7-9-23(21)27(3,4)24(25)15-22(16)26-20-11-10-19(28)14-18(20)12-13-29(26)5/h6-15H,1-5H3/q+1
InChIKeyIYTCLHAXRQGHMZ-UHFFFAOYSA-N
XLogP6.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium?
The IUPAC name of 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium (CID 155639290) is 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium.
What is the SMILES notation for 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium?
The canonical SMILES for 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium is Cc1c(-c2c3ccc(F)cc3cc[n+]2C)cc2c(c1C)-c1ccccc1C2(C)C.
What is the InChIKey of 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium?
The InChIKey is IYTCLHAXRQGHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN/c1-16-17(2)25-21-8-6-7-9-23(21)27(3,4)24(25)15-22(16)26-20-11-10-19(28)14-18(20)12-13-29(26)5/h6-15H,1-5H3/q+1.
What are the key properties of 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium?
6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium has a molecular weight of 382.50 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1-(3,4,9,9-tetramethylfluoren-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 155639290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).