4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline

C58H50N4OS — CID 146489694

IUPAC4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline
SMILESCC1CC(c2ccc(-c3cc(-c4ccccn4)nc(C4C=CC=CN4C)c3)cc2)=CC=C1C1Nc2c(cccc2C2(C)C=CC(C)C3c4ccccc4OC32)-c2c1sc1ccccc21
InChIInChI=1S/C58H50N4OS/c1-35-28-29-58(3,57-52(35)42-14-5-7-20-50(42)63-57)45-17-13-16-44-53-43-15-6-8-21-51(43)64-56(53)55(61-54(44)45)41-27-26-39(32-36(41)2)37-22-24-38(25-23-37)40-33-47(46-18-9-11-30-59-46)60-48(34-40)49-19-10-12-31-62(49)4/h5-31,33-36,49,52,55,57,61H,32H2,1-4H3
InChIKeyCDDRJGVAMWYOOX-UHFFFAOYSA-N
MW851.13 g/mol
LogP14.27
Rot. Bonds6

About 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline

4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline (PubChem CID 146489694) has the molecular formula C58H50N4OS and a molecular weight of 851.13 g/mol. Its IUPAC name is 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline
PubChem CID146489694
Molecular FormulaC58H50N4OS
Molecular Weight851.13 g/mol
Exact Mass850.37
IUPAC Name4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline
SMILESCC1CC(c2ccc(-c3cc(-c4ccccn4)nc(C4C=CC=CN4C)c3)cc2)=CC=C1C1Nc2c(cccc2C2(C)C=CC(C)C3c4ccccc4OC32)-c2c1sc1ccccc21
InChIInChI=1S/C58H50N4OS/c1-35-28-29-58(3,57-52(35)42-14-5-7-20-50(42)63-57)45-17-13-16-44-53-43-15-6-8-21-51(43)64-56(53)55(61-54(44)45)41-27-26-39(32-36(41)2)37-22-24-38(25-23-37)40-33-47(46-18-9-11-30-59-46)60-48(34-40)49-19-10-12-31-62(49)4/h5-31,33-36,49,52,55,57,61H,32H2,1-4H3
InChIKeyCDDRJGVAMWYOOX-UHFFFAOYSA-N
XLogP14.27
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.13
LogP ≤ 514.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline (CID 146489694) is 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline is CC1CC(c2ccc(-c3cc(-c4ccccn4)nc(C4C=CC=CN4C)c3)cc2)=CC=C1C1Nc2c(cccc2C2(C)C=CC(C)C3c4ccccc4OC32)-c2c1sc1ccccc21.
What is the InChIKey of 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is CDDRJGVAMWYOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50N4OS/c1-35-28-29-58(3,57-52(35)42-14-5-7-20-50(42)63-57)45-17-13-16-44-53-43-15-6-8-21-51(43)64-56(53)55(61-54(44)45)41-27-26-39(32-36(41)2)37-22-24-38(25-23-37)40-33-47(46-18-9-11-30-59-46)60-48(34-40)49-19-10-12-31-62(49)4/h5-31,33-36,49,52,55,57,61H,32H2,1-4H3.
What are the key properties of 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline?
4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 851.13 g/mol, XLogP of 14.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethyl-4a,9b-dihydro-1H-dibenzofuran-4-yl)-6-[6-methyl-4-[4-[2-(1-methyl-2H-pyridin-2-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 146489694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).