7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide

C33H32F3NO — CID 170517191

IUPAC7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide
SMILESCc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)oc2c1cc[c-][n+]2-c1cc(C(C)(C)C)c2ccccc2c1
InChIInChI=1S/C33H32F3NO/c1-21-26-12-9-17-37(25-18-24-10-7-8-11-27(24)28(19-25)31(2,3)4)30(26)38-29(21)23-15-13-22(14-16-23)20-32(5,6)33(34,35)36/h7-16,18-19H,20H2,1-6H3
InChIKeyWKQFWMMCJQUMAC-UHFFFAOYSA-N
MW515.62 g/mol
LogP9.07
Rot. Bonds4

About 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide

7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide (PubChem CID 170517191) has the molecular formula C33H32F3NO and a molecular weight of 515.62 g/mol. Its IUPAC name is 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide.

Molecular Properties

Compound Name7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide
PubChem CID170517191
Molecular FormulaC33H32F3NO
Molecular Weight515.62 g/mol
Exact Mass515.24
IUPAC Name7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide
SMILESCc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)oc2c1cc[c-][n+]2-c1cc(C(C)(C)C)c2ccccc2c1
InChIInChI=1S/C33H32F3NO/c1-21-26-12-9-17-37(25-18-24-10-7-8-11-27(24)28(19-25)31(2,3)4)30(26)38-29(21)23-15-13-22(14-16-23)20-32(5,6)33(34,35)36/h7-16,18-19H,20H2,1-6H3
InChIKeyWKQFWMMCJQUMAC-UHFFFAOYSA-N
XLogP9.07
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide
CID 170517329
7-(4-tert-butylnaphthalen-2-yl)-4-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660578
7-(4-tert-butylnaphthalen-2-yl)-3-deuterio-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660650
7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine
CID 164932068
6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine
CID 164729416
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[4,5-c]pyridin-5-ium
CID 164733424
[4-[7-(4-tert-butylnaphthalen-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]phenyl]-trimethylgermane
CID 168743416
3-deuterio-7-(4-propan-2-ylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660561
dimethyl-[3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)furo[2,3-c]pyridin-2-yl]-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]silane
CID 170660375
5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 156665435
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-5-yl)furo[3,2-c]pyridine
CID 171718181
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
CID 156665477

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide?
The IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide (CID 170517191) is 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide.
What is the SMILES notation for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide?
The canonical SMILES for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide is Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)oc2c1cc[c-][n+]2-c1cc(C(C)(C)C)c2ccccc2c1.
What is the InChIKey of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide?
The InChIKey is WKQFWMMCJQUMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO/c1-21-26-12-9-17-37(25-18-24-10-7-8-11-27(24)28(19-25)31(2,3)4)30(26)38-29(21)23-15-13-22(14-16-23)20-32(5,6)33(34,35)36/h7-16,18-19H,20H2,1-6H3.
What are the key properties of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide?
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide has a molecular weight of 515.62 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-furo[2,3-b]pyridin-7-ium-6-ide is sourced from PubChem (CID 170517191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).