2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine

C49H39N3S — CID 139441977

IUPAC2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine
SMILESCc1cc(C)cc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)c3ccccc23)c1
InChIInChI=1S/C49H39N3S/c1-30-27-31(2)29-35(28-30)37-25-26-42(39-12-7-6-11-38(37)39)47-50-46(34-19-17-32(18-20-34)33-21-23-36(24-22-33)49(3,4)5)51-48(52-47)43-15-10-14-41-40-13-8-9-16-44(40)53-45(41)43/h6-29H,1-5H3
InChIKeyVGIQFIBOJCUELM-UHFFFAOYSA-N
MW701.94 g/mol
LogP13.64
Rot. Bonds5

About 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine

2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 139441977) has the molecular formula C49H39N3S and a molecular weight of 701.94 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine
PubChem CID139441977
Molecular FormulaC49H39N3S
Molecular Weight701.94 g/mol
Exact Mass701.29
IUPAC Name2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine
SMILESCc1cc(C)cc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)c3ccccc23)c1
InChIInChI=1S/C49H39N3S/c1-30-27-31(2)29-35(28-30)37-25-26-42(39-12-7-6-11-38(37)39)47-50-46(34-19-17-32(18-20-34)33-21-23-36(24-22-33)49(3,4)5)51-48(52-47)43-15-10-14-41-40-13-8-9-16-44(40)53-45(41)43/h6-29H,1-5H3
InChIKeyVGIQFIBOJCUELM-UHFFFAOYSA-N
XLogP13.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.94
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-4-yl-4-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-6-[4-(3,5-dimethylphenyl)phenyl]-1,3,5-triazine
CID 139442107
2-dibenzothiophen-4-yl-4-[4-(3-phenylphenyl)naphthalen-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155481333
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine
CID 139441835
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155480914
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-[4-[4-[3-[4-dibenzothiophen-4-yl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]-2-phenylphenyl]phenyl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 139442123
2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylnaphthalen-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(2-phenylphenyl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 160884383
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 155481250
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 139442311
2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170201940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine?
The IUPAC name of 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine (CID 139441977) is 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine is Cc1cc(C)cc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)c3ccccc23)c1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine?
The InChIKey is VGIQFIBOJCUELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3S/c1-30-27-31(2)29-35(28-30)37-25-26-42(39-12-7-6-11-38(37)39)47-50-46(34-19-17-32(18-20-34)33-21-23-36(24-22-33)49(3,4)5)51-48(52-47)43-15-10-14-41-40-13-8-9-16-44(40)53-45(41)43/h6-29H,1-5H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine?
2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 701.94 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-[4-(3,5-dimethylphenyl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 139441977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).