1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

C36H29FNO+ — CID 164849772

IUPAC1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(F)ccc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C36H29FNO/c1-21(2)24-12-14-28-26(19-24)17-18-38(4)34(28)32-22(3)9-13-29-30-15-16-31(37)33(36(30)39-35(29)32)27-11-10-23-7-5-6-8-25(23)20-27/h5-21H,1-4H3/q+1
InChIKeyBDCBRFNNWWWVKA-UHFFFAOYSA-N
MW510.63 g/mol
LogP9.62
Rot. Bonds3

About 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (PubChem CID 164849772) has the molecular formula C36H29FNO+ and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
PubChem CID164849772
Molecular FormulaC36H29FNO+
Molecular Weight510.63 g/mol
Exact Mass510.22
IUPAC Name1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(F)ccc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C36H29FNO/c1-21(2)24-12-14-28-26(19-24)17-18-38(4)34(28)32-22(3)9-13-29-30-15-16-31(37)33(36(30)39-35(29)32)27-11-10-23-7-5-6-8-25(23)20-27/h5-21H,1-4H3/q+1
InChIKeyBDCBRFNNWWWVKA-UHFFFAOYSA-N
XLogP9.62
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
4-(3-(Diethylamino)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953211
12-[3-(2-Methylpiperidin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168271484
2-N-Methyl-6-oxaellipticinium acetate
CID 10018975
4-(Dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline
CID 74539558
4-(Dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline
CID 74539562
4-(Dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
CID 74539564
5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
Benzofuro[2,3-g]isoquinoline, 5,11-dimethyl-, 2-oxide
CID 275769
US20240158379, Example 31
CID 135163579
Benzofuro[2,3-g]isoquinoline
CID 268021
1-Dibenzofuran-4-ylisoquinoline
CID 459769

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (CID 164849772) is 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is Cc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(F)ccc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C.
What is the InChIKey of 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is BDCBRFNNWWWVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FNO/c1-21(2)24-12-14-28-26(19-24)17-18-38(4)34(28)32-22(3)9-13-29-30-15-16-31(37)33(36(30)39-35(29)32)27-11-10-23-7-5-6-8-25(23)20-27/h5-21H,1-4H3/q+1.
What are the key properties of 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 510.63 g/mol, XLogP of 9.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 164849772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).