7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium

C34H34F2NO+ — CID 165383790

IUPAC7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium
SMILESCc1c(-c2c3oc(-c4ccc5c(c4)CCC(F)(F)C5)c(C)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C34H34F2NO/c1-20-25-9-7-8-10-27(25)29(33(3,4)5)18-28(20)30-32-26(14-16-37(30)6)21(2)31(38-32)23-11-12-24-19-34(35,36)15-13-22(24)17-23/h7-12,14,16-18H,13,15,19H2,1-6H3/q+1
InChIKeyCVXXKXJFGJSDLZ-UHFFFAOYSA-N
MW510.65 g/mol
LogP8.78
Rot. Bonds2

About 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium

7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium (PubChem CID 165383790) has the molecular formula C34H34F2NO+ and a molecular weight of 510.65 g/mol. Its IUPAC name is 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium.

Molecular Properties

Compound Name7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium
PubChem CID165383790
Molecular FormulaC34H34F2NO+
Molecular Weight510.65 g/mol
Exact Mass510.26
IUPAC Name7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium
SMILESCc1c(-c2c3oc(-c4ccc5c(c4)CCC(F)(F)C5)c(C)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C34H34F2NO/c1-20-25-9-7-8-10-27(25)29(33(3,4)5)18-28(20)30-32-26(14-16-37(30)6)21(2)31(38-32)23-11-12-24-19-34(35,36)15-13-22(24)17-23/h7-12,14,16-18H,13,15,19H2,1-6H3/q+1
InChIKeyCVXXKXJFGJSDLZ-UHFFFAOYSA-N
XLogP8.78
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium?
The IUPAC name of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium (CID 165383790) is 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium.
What is the SMILES notation for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium?
The canonical SMILES for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium is Cc1c(-c2c3oc(-c4ccc5c(c4)CCC(F)(F)C5)c(C)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium?
The InChIKey is CVXXKXJFGJSDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2NO/c1-20-25-9-7-8-10-27(25)29(33(3,4)5)18-28(20)30-32-26(14-16-37(30)6)21(2)31(38-32)23-11-12-24-19-34(35,36)15-13-22(24)17-23/h7-12,14,16-18H,13,15,19H2,1-6H3/q+1.
What are the key properties of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium?
7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium has a molecular weight of 510.65 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-(6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl)-3,6-dimethylfuro[2,3-c]pyridin-6-ium is sourced from PubChem (CID 165383790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).