2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole

C61H44N8O4 — CID 153436703

IUPAC2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(-c3ccc(C(c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)(c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)cc3)o2)c1
InChIInChI=1S/C61H44N8O4/c1-37-9-5-13-45(33-37)57-66-62-53(70-57)41-17-25-49(26-18-41)61(50-27-19-42(20-28-50)54-63-67-58(71-54)46-14-6-10-38(2)34-46,51-29-21-43(22-30-51)55-64-68-59(72-55)47-15-7-11-39(3)35-47)52-31-23-44(24-32-52)56-65-69-60(73-56)48-16-8-12-40(4)36-48/h5-36H,1-4H3
InChIKeyKYYIZGHQONHNME-UHFFFAOYSA-N
MW953.07 g/mol
LogP14.17
Rot. Bonds12

About 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole

2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 153436703) has the molecular formula C61H44N8O4 and a molecular weight of 953.07 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID153436703
Molecular FormulaC61H44N8O4
Molecular Weight953.07 g/mol
Exact Mass952.35
IUPAC Name2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(-c3ccc(C(c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)(c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)cc3)o2)c1
InChIInChI=1S/C61H44N8O4/c1-37-9-5-13-45(33-37)57-66-62-53(70-57)41-17-25-49(26-18-41)61(50-27-19-42(20-28-50)54-63-67-58(71-54)46-14-6-10-38(2)34-46,51-29-21-43(22-30-51)55-64-68-59(72-55)47-15-7-11-39(3)35-47)52-31-23-44(24-32-52)56-65-69-60(73-56)48-16-8-12-40(4)36-48/h5-36H,1-4H3
InChIKeyKYYIZGHQONHNME-UHFFFAOYSA-N
XLogP14.17
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.07
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole (CID 153436703) is 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole is Cc1cccc(-c2nnc(-c3ccc(C(c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)(c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)c4ccc(-c5nnc(-c6cccc(C)c6)o5)cc4)cc3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is KYYIZGHQONHNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N8O4/c1-37-9-5-13-45(33-37)57-66-62-53(70-57)41-17-25-49(26-18-41)61(50-27-19-42(20-28-50)54-63-67-58(71-54)46-14-6-10-38(2)34-46,51-29-21-43(22-30-51)55-64-68-59(72-55)47-15-7-11-39(3)35-47)52-31-23-44(24-32-52)56-65-69-60(73-56)48-16-8-12-40(4)36-48/h5-36H,1-4H3.
What are the key properties of 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 953.07 g/mol, XLogP of 14.17, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 153436703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).