7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium

C33H33FNO+ — CID 166051846

IUPAC7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium
SMILESCc1ccccc1-c1c2oc3c(-c4ccc5c(c4)C(C)(C)CCC5(C)C)c(F)ccc3c2cc[n+]1C
InChIInChI=1S/C33H33FNO/c1-20-9-7-8-10-22(20)29-31-24(15-18-35(29)6)23-12-14-27(34)28(30(23)36-31)21-11-13-25-26(19-21)33(4,5)17-16-32(25,2)3/h7-15,18-19H,16-17H2,1-6H3/q+1
InChIKeyLDPZPQGWOLHHCW-UHFFFAOYSA-N
MW478.63 g/mol
LogP8.54
Rot. Bonds2

About 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium

7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium (PubChem CID 166051846) has the molecular formula C33H33FNO+ and a molecular weight of 478.63 g/mol. Its IUPAC name is 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium
PubChem CID166051846
Molecular FormulaC33H33FNO+
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium
SMILESCc1ccccc1-c1c2oc3c(-c4ccc5c(c4)C(C)(C)CCC5(C)C)c(F)ccc3c2cc[n+]1C
InChIInChI=1S/C33H33FNO/c1-20-9-7-8-10-22(20)29-31-24(15-18-35(29)6)23-12-14-27(34)28(30(23)36-31)21-11-13-25-26(19-21)33(4,5)17-16-32(25,2)3/h7-15,18-19H,16-17H2,1-6H3/q+1
InChIKeyLDPZPQGWOLHHCW-UHFFFAOYSA-N
XLogP8.54
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 102134055
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CID 12044148
2-[4,6-Difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium
CID 57573066
3-Methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium
CID 57573191
14-Fluoro-15-methyl-11-(naphthalen-2-ylmethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
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CID 58415359
Ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate
CID 67190528
3-([1]Benzofuro[2,3-c]pyridin-3-yl)-2-fluorobenzenethiol
CID 67326004
3-[1-[3-[2-[[3-(Trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile
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(2-Ethyl-8-phenylmethoxyindolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 70345685
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CID 88903316

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium?
The IUPAC name of 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium (CID 166051846) is 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium.
What is the SMILES notation for 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium?
The canonical SMILES for 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium is Cc1ccccc1-c1c2oc3c(-c4ccc5c(c4)C(C)(C)CCC5(C)C)c(F)ccc3c2cc[n+]1C.
What is the InChIKey of 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium?
The InChIKey is LDPZPQGWOLHHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FNO/c1-20-9-7-8-10-22(20)29-31-24(15-18-35(29)6)23-12-14-27(34)28(30(23)36-31)21-11-13-25-26(19-21)33(4,5)17-16-32(25,2)3/h7-15,18-19H,16-17H2,1-6H3/q+1.
What are the key properties of 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium?
7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium has a molecular weight of 478.63 g/mol, XLogP of 8.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-1-(2-methylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium is sourced from PubChem (CID 166051846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).