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

C38H33N3S — CID 58518693

IUPAC3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
SMILESCCc1cc(CC)c2sc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(CC)cc3c2c1
InChIInChI=1S/C38H33N3S/c1-4-25-21-27(6-3)35-33(23-25)34-24-26(5-2)22-32(36(34)42-35)28-17-19-30(20-18-28)38-40-39-37(29-13-9-7-10-14-29)41(38)31-15-11-8-12-16-31/h7-24H,4-6H2,1-3H3
InChIKeyVRULORIFJMGSPB-UHFFFAOYSA-N
MW563.77 g/mol
LogP10.32
Rot. Bonds7

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

3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole (PubChem CID 58518693) has the molecular formula C38H33N3S and a molecular weight of 563.77 g/mol. Its IUPAC name is 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
PubChem CID58518693
Molecular FormulaC38H33N3S
Molecular Weight563.77 g/mol
Exact Mass563.24
IUPAC Name3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
SMILESCCc1cc(CC)c2sc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(CC)cc3c2c1
InChIInChI=1S/C38H33N3S/c1-4-25-21-27(6-3)35-33(23-25)34-24-26(5-2)22-32(36(34)42-35)28-17-19-30(20-18-28)38-40-39-37(29-13-9-7-10-14-29)41(38)31-15-11-8-12-16-31/h7-24H,4-6H2,1-3H3
InChIKeyVRULORIFJMGSPB-UHFFFAOYSA-N
XLogP10.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.77
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole (CID 58518693) is 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole is CCc1cc(CC)c2sc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(CC)cc3c2c1.
What is the InChIKey of 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole?
The InChIKey is VRULORIFJMGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3S/c1-4-25-21-27(6-3)35-33(23-25)34-24-26(5-2)22-32(36(34)42-35)28-17-19-30(20-18-28)38-40-39-37(29-13-9-7-10-14-29)41(38)31-15-11-8-12-16-31/h7-24H,4-6H2,1-3H3.
What are the key properties of 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole?
3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole has a molecular weight of 563.77 g/mol, XLogP of 10.32, 7 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-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 58518693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).