1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium

C37H33FNOS+ — CID 169033846

IUPAC1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium
SMILESCc1cc2c(oc3cc(C(C)(C)C)c(F)cc32)c(-c2c3ccc(-c4sc5ccccc5c4C)cc3cc[n+]2C)c1C
InChIInChI=1S/C37H33FNOS/c1-20-16-28-27-18-30(38)29(37(4,5)6)19-31(27)40-35(28)33(21(20)2)34-26-13-12-24(17-23(26)14-15-39(34)7)36-22(3)25-10-8-9-11-32(25)41-36/h8-19H,1-7H3/q+1
InChIKeyHSAKHYFRLQIATN-UHFFFAOYSA-N
MW558.74 g/mol
LogP10.47
Rot. Bonds2

About 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium

1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium (PubChem CID 169033846) has the molecular formula C37H33FNOS+ and a molecular weight of 558.74 g/mol. Its IUPAC name is 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium
PubChem CID169033846
Molecular FormulaC37H33FNOS+
Molecular Weight558.74 g/mol
Exact Mass558.23
IUPAC Name1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium
SMILESCc1cc2c(oc3cc(C(C)(C)C)c(F)cc32)c(-c2c3ccc(-c4sc5ccccc5c4C)cc3cc[n+]2C)c1C
InChIInChI=1S/C37H33FNOS/c1-20-16-28-27-18-30(38)29(37(4,5)6)19-31(27)40-35(28)33(21(20)2)34-26-13-12-24(17-23(26)14-15-39(34)7)36-22(3)25-10-8-9-11-32(25)41-36/h8-19H,1-7H3/q+1
InChIKeyHSAKHYFRLQIATN-UHFFFAOYSA-N
XLogP10.47
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium?
The IUPAC name of 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium (CID 169033846) is 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium?
The canonical SMILES for 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium is Cc1cc2c(oc3cc(C(C)(C)C)c(F)cc32)c(-c2c3ccc(-c4sc5ccccc5c4C)cc3cc[n+]2C)c1C.
What is the InChIKey of 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium?
The InChIKey is HSAKHYFRLQIATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FNOS/c1-20-16-28-27-18-30(38)29(37(4,5)6)19-31(27)40-35(28)33(21(20)2)34-26-13-12-24(17-23(26)14-15-39(34)7)36-22(3)25-10-8-9-11-32(25)41-36/h8-19H,1-7H3/q+1.
What are the key properties of 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium?
1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium has a molecular weight of 558.74 g/mol, XLogP of 10.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 169033846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).