1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline

C35H28FNOS — CID 170219905

IUPAC1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
SMILESCc1cc(-c2nccc3cc(-c4sc5ccccc5c4C)ccc23)c2oc3cc(C(C)(C)C)c(F)cc3c2c1
InChIInChI=1S/C35H28FNOS/c1-19-14-26-25-17-29(36)28(35(3,4)5)18-30(25)38-33(26)27(15-19)32-24-11-10-22(16-21(24)12-13-37-32)34-20(2)23-8-6-7-9-31(23)39-34/h6-18H,1-5H3
InChIKeyAWYSSLVMKVMFTR-UHFFFAOYSA-N
MW529.68 g/mol
LogP10.74
Rot. Bonds2

About 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline

1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline (PubChem CID 170219905) has the molecular formula C35H28FNOS and a molecular weight of 529.68 g/mol. Its IUPAC name is 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline.

Molecular Properties

Compound Name1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
PubChem CID170219905
Molecular FormulaC35H28FNOS
Molecular Weight529.68 g/mol
Exact Mass529.19
IUPAC Name1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
SMILESCc1cc(-c2nccc3cc(-c4sc5ccccc5c4C)ccc23)c2oc3cc(C(C)(C)C)c(F)cc3c2c1
InChIInChI=1S/C35H28FNOS/c1-19-14-26-25-17-29(36)28(35(3,4)5)18-30(25)38-33(26)27(15-19)32-24-11-10-22(16-21(24)12-13-37-32)34-20(2)23-8-6-7-9-31(23)39-34/h6-18H,1-5H3
InChIKeyAWYSSLVMKVMFTR-UHFFFAOYSA-N
XLogP10.74
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline?
The IUPAC name of 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline (CID 170219905) is 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline.
What is the SMILES notation for 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline?
The canonical SMILES for 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline is Cc1cc(-c2nccc3cc(-c4sc5ccccc5c4C)ccc23)c2oc3cc(C(C)(C)C)c(F)cc3c2c1.
What is the InChIKey of 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline?
The InChIKey is AWYSSLVMKVMFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FNOS/c1-19-14-26-25-17-29(36)28(35(3,4)5)18-30(25)38-33(26)27(15-19)32-24-11-10-22(16-21(24)12-13-37-32)34-20(2)23-8-6-7-9-31(23)39-34/h6-18H,1-5H3.
What are the key properties of 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline?
1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline has a molecular weight of 529.68 g/mol, XLogP of 10.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline is sourced from PubChem (CID 170219905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).