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

C29H19N3S — CID 146183527

IUPAC2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5ccccc5s4)cc3)n2)cc1
InChIInChI=1S/C29H19N3S/c1-3-9-21(10-4-1)27-30-28(22-11-5-2-6-12-22)32-29(31-27)23-17-15-20(16-18-23)26-19-24-13-7-8-14-25(24)33-26/h1-19H
InChIKeyAZYDTQHRLVAQMS-UHFFFAOYSA-N
MW441.56 g/mol
LogP7.75
Rot. Bonds4

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

2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 146183527) has the molecular formula C29H19N3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID146183527
Molecular FormulaC29H19N3S
Molecular Weight441.56 g/mol
Exact Mass441.13
IUPAC Name2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5ccccc5s4)cc3)n2)cc1
InChIInChI=1S/C29H19N3S/c1-3-9-21(10-4-1)27-30-28(22-11-5-2-6-12-22)32-29(31-27)23-17-15-20(16-18-23)26-19-24-13-7-8-14-25(24)33-26/h1-19H
InChIKeyAZYDTQHRLVAQMS-UHFFFAOYSA-N
XLogP7.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzothiophen-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146183055
2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163807686
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 146183517
2-(1-benzothiophen-2-yl)-4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 146186744
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 146183675
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167412489
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146183037
2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 146183519
2-(1-benzothiophen-2-yl)-4-(3-phenylphenyl)-6-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-1,3,5-triazine
CID 146246095
2-(1-benzothiophen-2-yl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146183552
N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 164744811
2-[3-(1-benzothiophen-2-yl)phenyl]-4-[3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167410751

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 146183527) is 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5ccccc5s4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is AZYDTQHRLVAQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3S/c1-3-9-21(10-4-1)27-30-28(22-11-5-2-6-12-22)32-29(31-27)23-17-15-20(16-18-23)26-19-24-13-7-8-14-25(24)33-26/h1-19H.
What are the key properties of 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 441.56 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146183527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).