2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole

C36H30N6O3S3 — CID 139079587

IUPAC2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1c(CSc2nnc(-c3ccccc3)o2)c(C)c(CSc2nnc(-c3ccccc3)o2)c(C)c1CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C36H30N6O3S3/c1-22-28(19-46-34-40-37-31(43-34)25-13-7-4-8-14-25)23(2)30(21-48-36-42-39-33(45-36)27-17-11-6-12-18-27)24(3)29(22)20-47-35-41-38-32(44-35)26-15-9-5-10-16-26/h4-18H,19-21H2,1-3H3
InChIKeyIQLOLFZNEIKRRF-UHFFFAOYSA-N
MW690.88 g/mol
LogP9.64
Rot. Bonds12

About 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 139079587) has the molecular formula C36H30N6O3S3 and a molecular weight of 690.88 g/mol. Its IUPAC name is 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID139079587
Molecular FormulaC36H30N6O3S3
Molecular Weight690.88 g/mol
Exact Mass690.15
IUPAC Name2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1c(CSc2nnc(-c3ccccc3)o2)c(C)c(CSc2nnc(-c3ccccc3)o2)c(C)c1CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C36H30N6O3S3/c1-22-28(19-46-34-40-37-31(43-34)25-13-7-4-8-14-25)23(2)30(21-48-36-42-39-33(45-36)27-17-11-6-12-18-27)24(3)29(22)20-47-35-41-38-32(44-35)26-15-9-5-10-16-26/h4-18H,19-21H2,1-3H3
InChIKeyIQLOLFZNEIKRRF-UHFFFAOYSA-N
XLogP9.64
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 7861348
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 53495028
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-tert-butylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 166005373
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
2-(2-methylsulfonylethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 47096897
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]thieno[2,3-d]pyrimidin-4-amine
CID 17428582
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 139079587) is 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole is Cc1c(CSc2nnc(-c3ccccc3)o2)c(C)c(CSc2nnc(-c3ccccc3)o2)c(C)c1CSc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is IQLOLFZNEIKRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O3S3/c1-22-28(19-46-34-40-37-31(43-34)25-13-7-4-8-14-25)23(2)30(21-48-36-42-39-33(45-36)27-17-11-6-12-18-27)24(3)29(22)20-47-35-41-38-32(44-35)26-15-9-5-10-16-26/h4-18H,19-21H2,1-3H3.
What are the key properties of 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 690.88 g/mol, XLogP of 9.64, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 139079587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).