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2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C54H32N4OS — CID 153181110

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6ccc(-c7ccc8c(c7)oc7ccccc78)cc6c6c5sc5ccccc56)cc4)cc3)n2)cc1
InChIInChI=1S/C54H32N4OS/c1-3-11-36(12-4-1)52-56-53(37-13-5-2-6-14-37)58-54(57-52)38-25-21-34(22-26-38)33-19-23-35(24-20-33)50-51-49(43-16-8-10-18-48(43)60-51)44-31-39(28-30-45(44)55-50)40-27-29-42-41-15-7-9-17-46(41)59-47(42)32-40/h1-32H
InChIKeyWGELWMCCFMVHTF-UHFFFAOYSA-N
MW784.94 g/mol
LogP14.69
Rot. Bonds6

About 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 153181110) has the molecular formula C54H32N4OS and a molecular weight of 784.94 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID153181110
Molecular FormulaC54H32N4OS
Molecular Weight784.94 g/mol
Exact Mass784.23
IUPAC Name2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6ccc(-c7ccc8c(c7)oc7ccccc78)cc6c6c5sc5ccccc56)cc4)cc3)n2)cc1
InChIInChI=1S/C54H32N4OS/c1-3-11-36(12-4-1)52-56-53(37-13-5-2-6-14-37)58-54(57-52)38-25-21-34(22-26-38)33-19-23-35(24-20-33)50-51-49(43-16-8-10-18-48(43)60-51)44-31-39(28-30-45(44)55-50)40-27-29-42-41-15-7-9-17-46(41)59-47(42)32-40/h1-32H
InChIKeyWGELWMCCFMVHTF-UHFFFAOYSA-N
XLogP14.69
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.94
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 153181110) is 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6ccc(-c7ccc8c(c7)oc7ccccc78)cc6c6c5sc5ccccc56)cc4)cc3)n2)cc1.
What is the InChIKey of 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is WGELWMCCFMVHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4OS/c1-3-11-36(12-4-1)52-56-53(37-13-5-2-6-14-37)58-54(57-52)38-25-21-34(22-26-38)33-19-23-35(24-20-33)50-51-49(43-16-8-10-18-48(43)60-51)44-31-39(28-30-45(44)55-50)40-27-29-42-41-15-7-9-17-46(41)59-47(42)32-40/h1-32H.
What are the key properties of 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 784.94 g/mol, XLogP of 14.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 153181110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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