4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline

C36H32F2N4 — CID 130242267

IUPAC4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline
SMILESCc1ccc2c(-c3cc(C)c(F)c(C)c3CCc3ccc4ncnc(-c5cc(C)c(F)c(C)c5C)c4c3)ncnc2c1
InChIInChI=1S/C36H32F2N4/c1-19-7-10-27-32(13-19)40-18-41-35(27)29-15-21(3)34(38)24(6)26(29)11-8-25-9-12-31-30(16-25)36(42-17-39-31)28-14-20(2)33(37)23(5)22(28)4/h7,9-10,12-18H,8,11H2,1-6H3
InChIKeyJGDRXQOVORBYAV-UHFFFAOYSA-N
MW558.68 g/mol
LogP8.82
Rot. Bonds5

About 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline

4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline (PubChem CID 130242267) has the molecular formula C36H32F2N4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline.

Molecular Properties

Compound Name4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline
PubChem CID130242267
Molecular FormulaC36H32F2N4
Molecular Weight558.68 g/mol
Exact Mass558.26
IUPAC Name4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline
SMILESCc1ccc2c(-c3cc(C)c(F)c(C)c3CCc3ccc4ncnc(-c5cc(C)c(F)c(C)c5C)c4c3)ncnc2c1
InChIInChI=1S/C36H32F2N4/c1-19-7-10-27-32(13-19)40-18-41-35(27)29-15-21(3)34(38)24(6)26(29)11-8-25-9-12-31-30(16-25)36(42-17-39-31)28-14-20(2)33(37)23(5)22(28)4/h7,9-10,12-18H,8,11H2,1-6H3
InChIKeyJGDRXQOVORBYAV-UHFFFAOYSA-N
XLogP8.82
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline?
The IUPAC name of 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline (CID 130242267) is 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline.
What is the SMILES notation for 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline?
The canonical SMILES for 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline is Cc1ccc2c(-c3cc(C)c(F)c(C)c3CCc3ccc4ncnc(-c5cc(C)c(F)c(C)c5C)c4c3)ncnc2c1.
What is the InChIKey of 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline?
The InChIKey is JGDRXQOVORBYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N4/c1-19-7-10-27-32(13-19)40-18-41-35(27)29-15-21(3)34(38)24(6)26(29)11-8-25-9-12-31-30(16-25)36(42-17-39-31)28-14-20(2)33(37)23(5)22(28)4/h7,9-10,12-18H,8,11H2,1-6H3.
What are the key properties of 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline?
4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline has a molecular weight of 558.68 g/mol, XLogP of 8.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline is sourced from PubChem (CID 130242267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).