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

C48H31N4O+ — CID 163656281

IUPAC3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ncc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)cc5c4)cc3)nc(-c3ccccc3)[nH+]2)cc1
InChIInChI=1S/C48H30N4O/c1-3-10-34(11-4-1)46-50-47(35-12-5-2-6-13-35)52-48(51-46)36-24-20-31(21-25-36)37-26-27-43-38(28-37)29-39(30-49-43)32-18-22-33(23-19-32)40-15-9-16-42-41-14-7-8-17-44(41)53-45(40)42/h1-30H/p+1
InChIKeyIQMRXSJWKUAZLX-UHFFFAOYSA-O
MW679.80 g/mol
LogP11.74
Rot. Bonds6

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

3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline (PubChem CID 163656281) has the molecular formula C48H31N4O+ and a molecular weight of 679.80 g/mol. Its IUPAC name is 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline.

Molecular Properties

Compound Name3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline
PubChem CID163656281
Molecular FormulaC48H31N4O+
Molecular Weight679.80 g/mol
Exact Mass679.25
IUPAC Name3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ncc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)cc5c4)cc3)nc(-c3ccccc3)[nH+]2)cc1
InChIInChI=1S/C48H30N4O/c1-3-10-34(11-4-1)46-50-47(35-12-5-2-6-13-35)52-48(51-46)36-24-20-31(21-25-36)37-26-27-43-38(28-37)29-39(30-49-43)32-18-22-33(23-19-32)40-15-9-16-42-41-14-7-8-17-44(41)53-45(40)42/h1-30H/p+1
InChIKeyIQMRXSJWKUAZLX-UHFFFAOYSA-O
XLogP11.74
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline?
The IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline (CID 163656281) is 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline.
What is the SMILES notation for 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline?
The canonical SMILES for 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline is c1ccc(-c2nc(-c3ccc(-c4ccc5ncc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)cc5c4)cc3)nc(-c3ccccc3)[nH+]2)cc1.
What is the InChIKey of 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline?
The InChIKey is IQMRXSJWKUAZLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H30N4O/c1-3-10-34(11-4-1)46-50-47(35-12-5-2-6-13-35)52-48(51-46)36-24-20-31(21-25-36)37-26-27-43-38(28-37)29-39(30-49-43)32-18-22-33(23-19-32)40-15-9-16-42-41-14-7-8-17-44(41)53-45(40)42/h1-30H/p+1.
What are the key properties of 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline?
3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline has a molecular weight of 679.80 g/mol, XLogP of 11.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzofuran-4-ylphenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]quinoline is sourced from PubChem (CID 163656281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).