2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole

C60H38N8O2 — CID 138453630

IUPAC2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3nnc(C)o3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)o1
InChIInChI=1S/C60H38N8O2/c1-35-61-63-59(69-35)53-55(65-45-27-11-3-19-37(45)38-20-4-12-28-46(38)65)54(60-64-62-36(2)70-60)57(67-49-31-15-7-23-41(49)42-24-8-16-32-50(42)67)58(68-51-33-17-9-25-43(51)44-26-10-18-34-52(44)68)56(53)66-47-29-13-5-21-39(47)40-22-6-14-30-48(40)66/h3-34H,1-2H3
InChIKeyJHLABSLOXSXFQZ-UHFFFAOYSA-N
MW903.02 g/mol
LogP14.79
Rot. Bonds6

About 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole

2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 138453630) has the molecular formula C60H38N8O2 and a molecular weight of 903.02 g/mol. Its IUPAC name is 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
PubChem CID138453630
Molecular FormulaC60H38N8O2
Molecular Weight903.02 g/mol
Exact Mass902.31
IUPAC Name2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3nnc(C)o3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)o1
InChIInChI=1S/C60H38N8O2/c1-35-61-63-59(69-35)53-55(65-45-27-11-3-19-37(45)38-20-4-12-28-46(38)65)54(60-64-62-36(2)70-60)57(67-49-31-15-7-23-41(49)42-24-8-16-32-50(42)67)58(68-51-33-17-9-25-43(51)44-26-10-18-34-52(44)68)56(53)66-47-29-13-5-21-39(47)40-22-6-14-30-48(40)66/h3-34H,1-2H3
InChIKeyJHLABSLOXSXFQZ-UHFFFAOYSA-N
XLogP14.79
TPSA97.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.02
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

9-[2,3,4,5-tetra(carbazol-9-yl)-6-methylphenyl]carbazole
CID 147406745
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
6-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 135136225
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
9-[2,3-di(carbazol-9-yl)-4,5,6-tri(pyrimidin-4-yl)phenyl]carbazole
CID 135130886
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
2-(1-ethylindol-2-yl)-5-methyl-1,3,4-oxadiazole
CID 40693672
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole (CID 138453630) is 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole is Cc1nnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3nnc(C)o3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)o1.
What is the InChIKey of 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is JHLABSLOXSXFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N8O2/c1-35-61-63-59(69-35)53-55(65-45-27-11-3-19-37(45)38-20-4-12-28-46(38)65)54(60-64-62-36(2)70-60)57(67-49-31-15-7-23-41(49)42-24-8-16-32-50(42)67)58(68-51-33-17-9-25-43(51)44-26-10-18-34-52(44)68)56(53)66-47-29-13-5-21-39(47)40-22-6-14-30-48(40)66/h3-34H,1-2H3.
What are the key properties of 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole?
2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 903.02 g/mol, XLogP of 14.79, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 138453630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).