2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

C39H22ClN3OS — CID 166096187

IUPAC2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESClc1cccc2sc3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5c4oc4ccccc45)c3c12
InChIInChI=1S/C39H22ClN3OS/c40-29-17-10-20-32-35(29)34-25(16-9-19-31(34)45-32)26-21-22-28(33-27-15-7-8-18-30(27)44-36(26)33)39-42-37(23-11-3-1-4-12-23)41-38(43-39)24-13-5-2-6-14-24/h1-22H
InChIKeyKTHZIVCPXDMRPO-UHFFFAOYSA-N
MW616.15 g/mol
LogP11.46
Rot. Bonds4

About 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166096187) has the molecular formula C39H22ClN3OS and a molecular weight of 616.15 g/mol. Its IUPAC name is 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID166096187
Molecular FormulaC39H22ClN3OS
Molecular Weight616.15 g/mol
Exact Mass615.12
IUPAC Name2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESClc1cccc2sc3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5c4oc4ccccc45)c3c12
InChIInChI=1S/C39H22ClN3OS/c40-29-17-10-20-32-35(29)34-25(16-9-19-31(34)45-32)26-21-22-28(33-27-15-7-8-18-30(27)44-36(26)33)39-42-37(23-11-3-1-4-12-23)41-38(43-39)24-13-5-2-6-14-24/h1-22H
InChIKeyKTHZIVCPXDMRPO-UHFFFAOYSA-N
XLogP11.46
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.15
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-4-yl-4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155079038
2,4-diphenyl-6-[9-(1-phenyldibenzofuran-4-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199156
2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155079474
2-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079040
2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155078795
2-(4-dibenzofuran-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741910
2-dibenzofuran-2-yl-4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155079039
2-dibenzothiophen-3-yl-4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743560
1-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-N-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 166975476
2-dibenzofuran-4-yl-4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155078421
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677
2-(4-chlorodibenzofuran-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 159529301

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 166096187) is 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is Clc1cccc2sc3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5c4oc4ccccc45)c3c12.
What is the InChIKey of 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KTHZIVCPXDMRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22ClN3OS/c40-29-17-10-20-32-35(29)34-25(16-9-19-31(34)45-32)26-21-22-28(33-27-15-7-8-18-30(27)44-36(26)33)39-42-37(23-11-3-1-4-12-23)41-38(43-39)24-13-5-2-6-14-24/h1-22H.
What are the key properties of 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 616.15 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-chlorodibenzothiophen-1-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166096187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).