2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine

C39H22ClN3O — CID 147180477

IUPAC2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine
SMILESClc1cccc2c1oc1cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c6ccccc6c6ccccc6c45)n3)c12
InChIInChI=1S/C39H22ClN3O/c40-32-21-9-18-29-35-31(20-10-22-33(35)44-36(29)32)39-42-37(23-11-2-1-3-12-23)41-38(43-39)30-19-8-17-28-26-14-5-4-13-24(26)25-15-6-7-16-27(25)34(28)30/h1-22H
InChIKeyBZMREUULASMFQI-UHFFFAOYSA-N
MW584.08 g/mol
LogP10.89
Rot. Bonds3

About 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine

2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine (PubChem CID 147180477) has the molecular formula C39H22ClN3O and a molecular weight of 584.08 g/mol. Its IUPAC name is 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine
PubChem CID147180477
Molecular FormulaC39H22ClN3O
Molecular Weight584.08 g/mol
Exact Mass583.15
IUPAC Name2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine
SMILESClc1cccc2c1oc1cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c6ccccc6c6ccccc6c45)n3)c12
InChIInChI=1S/C39H22ClN3O/c40-32-21-9-18-29-35-31(20-10-22-33(35)44-36(29)32)39-42-37(23-11-2-1-3-12-23)41-38(43-39)30-19-8-17-28-26-14-5-4-13-24(26)25-15-6-7-16-27(25)34(28)30/h1-22H
InChIKeyBZMREUULASMFQI-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-[4-(6-chlorodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 171457225
2-chloro-4-phenyl-6-(9-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155096858
2-(6-chlorodibenzofuran-1-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978348
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(2-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808494
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808319
2-phenyl-4-(4-phenyldibenzofuran-1-yl)-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 155477197
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742287
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808582
2-(6-naphtho[1,2-b][1]benzofuran-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741050
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808572
2-naphtho[1,2-b][1]benzofuran-7-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155155981
2-dibenzofuran-1-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)-6-phenyl-1,3,5-triazine
CID 166848478

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine?
The IUPAC name of 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine (CID 147180477) is 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine is Clc1cccc2c1oc1cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c6ccccc6c6ccccc6c45)n3)c12.
What is the InChIKey of 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine?
The InChIKey is BZMREUULASMFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22ClN3O/c40-32-21-9-18-29-35-31(20-10-22-33(35)44-36(29)32)39-42-37(23-11-2-1-3-12-23)41-38(43-39)30-19-8-17-28-26-14-5-4-13-24(26)25-15-6-7-16-27(25)34(28)30/h1-22H.
What are the key properties of 2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine?
2-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-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-(6-chlorodibenzofuran-1-yl)-4-phenyl-6-triphenylen-1-yl-1,3,5-triazine is sourced from PubChem (CID 147180477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).