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

C49H31N5S — CID 156562361

IUPAC2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6ccccc6s5)n4)c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C49H31N5S/c1-4-16-33(17-5-1)43-44(34-18-6-2-7-19-34)51-46(45(50-43)35-20-8-3-9-21-35)38-24-14-25-39(30-38)47-52-48(40-28-27-32-15-10-11-22-36(32)29-40)54-49(53-47)42-31-37-23-12-13-26-41(37)55-42/h1-31H
InChIKeyFGXRQHKXMRPYMC-UHFFFAOYSA-N
MW721.89 g/mol
LogP12.70
Rot. Bonds7

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

2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine (PubChem CID 156562361) has the molecular formula C49H31N5S and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine
PubChem CID156562361
Molecular FormulaC49H31N5S
Molecular Weight721.89 g/mol
Exact Mass721.23
IUPAC Name2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6ccccc6s5)n4)c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C49H31N5S/c1-4-16-33(17-5-1)43-44(34-18-6-2-7-19-34)51-46(45(50-43)35-20-8-3-9-21-35)38-24-14-25-39(30-38)47-52-48(40-28-27-32-15-10-11-22-36(32)29-40)54-49(53-47)42-31-37-23-12-13-26-41(37)55-42/h1-31H
InChIKeyFGXRQHKXMRPYMC-UHFFFAOYSA-N
XLogP12.70
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzothiophen-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146183055
2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146183527
2-(1-benzothiophen-2-yl)-4-dibenzothiophen-4-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 146183251
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-(1-phenylnaphthalen-2-yl)-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 177278776
2-(1-benzothiophen-2-yl)-4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 146186744
2,4-dinaphthalen-2-yl-6-[6-[3-(3-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 164745871
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 154626597
2-naphthalen-2-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163794965
2,4-dinaphthalen-2-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 154589115
2-naphthalen-2-yl-4-phenyl-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 122606651
2,4-diphenyl-6-[3-[3-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 151298818

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine (CID 156562361) is 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)c(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6ccccc6s5)n4)c3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is FGXRQHKXMRPYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S/c1-4-16-33(17-5-1)43-44(34-18-6-2-7-19-34)51-46(45(50-43)35-20-8-3-9-21-35)38-24-14-25-39(30-38)47-52-48(40-28-27-32-15-10-11-22-36(32)29-40)54-49(53-47)42-31-37-23-12-13-26-41(37)55-42/h1-31H.
What are the key properties of 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine?
2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 721.89 g/mol, XLogP of 12.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-4-naphthalen-2-yl-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 156562361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).