3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole

C35H27N3S — CID 58518654

IUPAC3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
SMILESCc1cc(C)c2sc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(C)cc3c2c1
InChIInChI=1S/C35H27N3S/c1-22-18-24(3)32-30(20-22)31-21-23(2)19-29(33(31)39-32)25-14-16-27(17-15-25)35-37-36-34(26-10-6-4-7-11-26)38(35)28-12-8-5-9-13-28/h4-21H,1-3H3
InChIKeySDWIYDZSQVWRSZ-UHFFFAOYSA-N
MW521.69 g/mol
LogP9.56
Rot. Bonds4

About 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole

3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole (PubChem CID 58518654) has the molecular formula C35H27N3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
PubChem CID58518654
Molecular FormulaC35H27N3S
Molecular Weight521.69 g/mol
Exact Mass521.19
IUPAC Name3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
SMILESCc1cc(C)c2sc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(C)cc3c2c1
InChIInChI=1S/C35H27N3S/c1-22-18-24(3)32-30(20-22)31-21-23(2)19-29(33(31)39-32)25-14-16-27(17-15-25)35-37-36-34(26-10-6-4-7-11-26)38(35)28-12-8-5-9-13-28/h4-21H,1-3H3
InChIKeySDWIYDZSQVWRSZ-UHFFFAOYSA-N
XLogP9.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
CID 58518693
3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518659
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole
CID 58609348
9-phenyl-3,6-bis(2,6,8-triphenyldibenzothiophen-4-yl)carbazole
CID 88572720
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518733
3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole
CID 58518696
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
2-[3-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,8-dimethyldibenzothiophen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139312034
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene
CID 157335252
9-[4-[3-phenyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-yl]phenyl]carbazole
CID 59845018
3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole
CID 58963321

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole (CID 58518654) is 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole is Cc1cc(C)c2sc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(C)cc3c2c1.
What is the InChIKey of 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole?
The InChIKey is SDWIYDZSQVWRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3S/c1-22-18-24(3)32-30(20-22)31-21-23(2)19-29(33(31)39-32)25-14-16-27(17-15-25)35-37-36-34(26-10-6-4-7-11-26)38(35)28-12-8-5-9-13-28/h4-21H,1-3H3.
What are the key properties of 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole?
3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole has a molecular weight of 521.69 g/mol, XLogP of 9.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 58518654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).