2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

C35H21N3S2 — CID 146183517

IUPAC2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccccc5s4)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C35H21N3S2/c1-2-9-23(10-3-1)33-36-34(24-19-17-22(18-20-24)31-21-25-11-4-6-15-29(25)39-31)38-35(37-33)28-14-8-13-27-26-12-5-7-16-30(26)40-32(27)28/h1-21H
InChIKeyQSPGIPXNFKLLRI-UHFFFAOYSA-N
MW547.71 g/mol
LogP10.12
Rot. Bonds4

About 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 146183517) has the molecular formula C35H21N3S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
PubChem CID146183517
Molecular FormulaC35H21N3S2
Molecular Weight547.71 g/mol
Exact Mass547.12
IUPAC Name2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccccc5s4)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C35H21N3S2/c1-2-9-23(10-3-1)33-36-34(24-19-17-22(18-20-24)31-21-25-11-4-6-15-29(25)39-31)38-35(37-33)28-14-8-13-27-26-12-5-7-16-30(26)40-32(27)28/h1-21H
InChIKeyQSPGIPXNFKLLRI-UHFFFAOYSA-N
XLogP10.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzothiophen-2-yl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146183552
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-(1-benzothiophen-2-yl)-4-dibenzothiophen-4-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 146183251
2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 177112658
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441659
2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146183527
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-dibenzothiophen-4-yl-4-[4-(7-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441660
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441895
2-dibenzothiophen-4-yl-4-(6-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176587486
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (CID 146183517) is 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5s4)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The InChIKey is QSPGIPXNFKLLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S2/c1-2-9-23(10-3-1)33-36-34(24-19-17-22(18-20-24)31-21-25-11-4-6-15-29(25)39-31)38-35(37-33)28-14-8-13-27-26-12-5-7-16-30(26)40-32(27)28/h1-21H.
What are the key properties of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 547.71 g/mol, XLogP of 10.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 146183517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).