1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C56H40N4OS — CID 146489169

IUPAC1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESCC1CC=C(c2cccc3nc(-c4ccc(-c5ccc(C6=CC(c7ccccn7)=NC(c7ccccn7)C6C)cc5)cc4)c4sc5ccccc5c4c23)c2c1oc1ccccc21
InChIInChI=1S/C56H40N4OS/c1-33-20-29-40(50-41-12-3-5-18-48(41)61-55(33)50)39-14-11-17-45-51(39)52-42-13-4-6-19-49(42)62-56(52)54(59-45)38-27-23-36(24-28-38)35-21-25-37(26-22-35)43-32-47(44-15-7-9-30-57-44)60-53(34(43)2)46-16-8-10-31-58-46/h3-19,21-34,53H,20H2,1-2H3
InChIKeyTYUPRMLJBBDFSX-UHFFFAOYSA-N
MW817.03 g/mol
LogP14.68
Rot. Bonds6

About 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 146489169) has the molecular formula C56H40N4OS and a molecular weight of 817.03 g/mol. Its IUPAC name is 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID146489169
Molecular FormulaC56H40N4OS
Molecular Weight817.03 g/mol
Exact Mass816.29
IUPAC Name1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESCC1CC=C(c2cccc3nc(-c4ccc(-c5ccc(C6=CC(c7ccccn7)=NC(c7ccccn7)C6C)cc5)cc4)c4sc5ccccc5c4c23)c2c1oc1ccccc21
InChIInChI=1S/C56H40N4OS/c1-33-20-29-40(50-41-12-3-5-18-48(41)61-55(33)50)39-14-11-17-45-51(39)52-42-13-4-6-19-49(42)62-56(52)54(59-45)38-27-23-36(24-28-38)35-21-25-37(26-22-35)43-32-47(44-15-7-9-30-57-44)60-53(34(43)2)46-16-8-10-31-58-46/h3-19,21-34,53H,20H2,1-2H3
InChIKeyTYUPRMLJBBDFSX-UHFFFAOYSA-N
XLogP14.68
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.03
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 146489169) is 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is CC1CC=C(c2cccc3nc(-c4ccc(-c5ccc(C6=CC(c7ccccn7)=NC(c7ccccn7)C6C)cc5)cc4)c4sc5ccccc5c4c23)c2c1oc1ccccc21.
What is the InChIKey of 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is TYUPRMLJBBDFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4OS/c1-33-20-29-40(50-41-12-3-5-18-48(41)61-55(33)50)39-14-11-17-45-51(39)52-42-13-4-6-19-49(42)62-56(52)54(59-45)38-27-23-36(24-28-38)35-21-25-37(26-22-35)43-32-47(44-15-7-9-30-57-44)60-53(34(43)2)46-16-8-10-31-58-46/h3-19,21-34,53H,20H2,1-2H3.
What are the key properties of 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 817.03 g/mol, XLogP of 14.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 146489169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).