2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline

C55H38N4OS — CID 146489253

IUPAC2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline
SMILESCN1c2ccc(-c3cccc4c3oc3ccccc34)cc2-c2c(sc3ccccc23)C1c1cccc(C2=CC(c3cc(-c4ccccn4)nc(-c4ccccn4)c3)CC=C2)c1
InChIInChI=1S/C55H38N4OS/c1-59-49-26-25-37(40-19-12-20-42-41-17-2-4-23-50(41)60-54(40)42)31-44(49)52-43-18-3-5-24-51(43)61-55(52)53(59)38-16-11-14-35(30-38)34-13-10-15-36(29-34)39-32-47(45-21-6-8-27-56-45)58-48(33-39)46-22-7-9-28-57-46/h2-14,16-33,36,53H,15H2,1H3
InChIKeyWWQFTUFESWMFFI-UHFFFAOYSA-N
MW803.00 g/mol
LogP14.32
Rot. Bonds6

About 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline

2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline (PubChem CID 146489253) has the molecular formula C55H38N4OS and a molecular weight of 803.00 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline
PubChem CID146489253
Molecular FormulaC55H38N4OS
Molecular Weight803.00 g/mol
Exact Mass802.28
IUPAC Name2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline
SMILESCN1c2ccc(-c3cccc4c3oc3ccccc34)cc2-c2c(sc3ccccc23)C1c1cccc(C2=CC(c3cc(-c4ccccn4)nc(-c4ccccn4)c3)CC=C2)c1
InChIInChI=1S/C55H38N4OS/c1-59-49-26-25-37(40-19-12-20-42-41-17-2-4-23-50(41)60-54(40)42)31-44(49)52-43-18-3-5-24-51(43)61-55(52)53(59)38-16-11-14-35(30-38)34-13-10-15-36(29-34)39-32-47(45-21-6-8-27-56-45)58-48(33-39)46-22-7-9-28-57-46/h2-14,16-33,36,53H,15H2,1H3
InChIKeyWWQFTUFESWMFFI-UHFFFAOYSA-N
XLogP14.32
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.00
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline (CID 146489253) is 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline is CN1c2ccc(-c3cccc4c3oc3ccccc34)cc2-c2c(sc3ccccc23)C1c1cccc(C2=CC(c3cc(-c4ccccn4)nc(-c4ccccn4)c3)CC=C2)c1.
What is the InChIKey of 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is WWQFTUFESWMFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4OS/c1-59-49-26-25-37(40-19-12-20-42-41-17-2-4-23-50(41)60-54(40)42)31-44(49)52-43-18-3-5-24-51(43)61-55(52)53(59)38-16-11-14-35(30-38)34-13-10-15-36(29-34)39-32-47(45-21-6-8-27-56-45)58-48(33-39)46-22-7-9-28-57-46/h2-14,16-33,36,53H,15H2,1H3.
What are the key properties of 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline?
2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 803.00 g/mol, XLogP of 14.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]-5-methyl-6H-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 146489253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).