2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine

C35H21N3S — CID 159314733

IUPAC2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4sccc4c3)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1
InChIInChI=1S/C35H21N3S/c1-2-7-24(8-3-1)33-36-34(26-14-17-32-25(20-26)18-19-39-32)38-35(37-33)27-11-10-23-13-15-29-28-9-5-4-6-22(28)12-16-30(29)31(23)21-27/h1-21H
InChIKeyXMUNMACUOWJTQU-UHFFFAOYSA-N
MW515.64 g/mol
LogP9.55
Rot. Bonds3

About 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine

2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 159314733) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine
PubChem CID159314733
Molecular FormulaC35H21N3S
Molecular Weight515.64 g/mol
Exact Mass515.15
IUPAC Name2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4sccc4c3)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1
InChIInChI=1S/C35H21N3S/c1-2-7-24(8-3-1)33-36-34(26-14-17-32-25(20-26)18-19-39-32)38-35(37-33)27-11-10-23-13-15-29-28-9-5-4-6-22(28)12-16-30(29)31(23)21-27/h1-21H
InChIKeyXMUNMACUOWJTQU-UHFFFAOYSA-N
XLogP9.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 59.55
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-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
2-(6-phenanthren-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170179950
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170131359
2-(2-chrysen-3-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 164747995
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 167700070
2-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 168795993
2-dibenzofuran-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine (CID 159314733) is 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4sccc4c3)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine?
The InChIKey is XMUNMACUOWJTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-2-7-24(8-3-1)33-36-34(26-14-17-32-25(20-26)18-19-39-32)38-35(37-33)27-11-10-23-13-15-29-28-9-5-4-6-22(28)12-16-30(29)31(23)21-27/h1-21H.
What are the key properties of 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine?
2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine has a molecular weight of 515.64 g/mol, XLogP of 9.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 159314733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).