2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine

C39H22ClN3O — CID 168908626

IUPAC2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
SMILESClc1nc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)nc(-c2cccc3oc4ccccc4c23)n1
InChIInChI=1S/C39H22ClN3O/c40-39-42-37(41-38(43-39)32-16-8-18-35-36(32)31-15-5-6-17-34(31)44-35)25-10-7-9-23(21-25)24-19-20-30-28-13-2-1-11-26(28)27-12-3-4-14-29(27)33(30)22-24/h1-22H
InChIKeyWTUZVCNRLREZKF-UHFFFAOYSA-N
MW584.08 g/mol
LogP10.89
Rot. Bonds3

About 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine

2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine (PubChem CID 168908626) has the molecular formula C39H22ClN3O and a molecular weight of 584.08 g/mol. Its IUPAC name is 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
PubChem CID168908626
Molecular FormulaC39H22ClN3O
Molecular Weight584.08 g/mol
Exact Mass583.15
IUPAC Name2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
SMILESClc1nc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)nc(-c2cccc3oc4ccccc4c23)n1
InChIInChI=1S/C39H22ClN3O/c40-39-42-37(41-38(43-39)32-16-8-18-35-36(32)31-15-5-6-17-34(31)44-35)25-10-7-9-23(21-25)24-19-20-30-28-13-2-1-11-26(28)27-12-3-4-14-29(27)33(30)22-24/h1-22H
InChIKeyWTUZVCNRLREZKF-UHFFFAOYSA-N
XLogP10.89
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.08
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-phenyl-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 148797499
2-dibenzofuran-1-yl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 139304336
2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 166925668
2-dibenzofuran-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198755
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine;2,4-diphenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 165018119
2-dibenzofuran-1-yl-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171607729
2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine
CID 174314994
2-chloro-4-dibenzofuran-1-yl-6-triphenylen-1-yl-1,3,5-triazine
CID 171812786
2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167167260
2-chloro-4-(9-phenyldibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170305773
2-dibenzofuran-1-yl-4-dibenzofuran-2-yl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165036845
2-dibenzofuran-3-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 140946348

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine (CID 168908626) is 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine is Clc1nc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)nc(-c2cccc3oc4ccccc4c23)n1.
What is the InChIKey of 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?
The InChIKey is WTUZVCNRLREZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22ClN3O/c40-39-42-37(41-38(43-39)32-16-8-18-35-36(32)31-15-5-6-17-34(31)44-35)25-10-7-9-23(21-25)24-19-20-30-28-13-2-1-11-26(28)27-12-3-4-14-29(27)33(30)22-24/h1-22H.
What are the key properties of 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?
2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine has a molecular weight of 584.08 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-dibenzofuran-1-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168908626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).