2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

C42H33N3O — CID 59445186

IUPAC2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(CC)cc4)ccc2n3-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C42H33N3O/c1-3-28-10-14-30(15-11-28)34-20-24-39-37(26-34)38-27-35(31-16-12-29(4-2)13-17-31)21-25-40(38)45(39)36-22-18-33(19-23-36)42-44-43-41(46-42)32-8-6-5-7-9-32/h5-27H,3-4H2,1-2H3
InChIKeyIHMNVTLXOMTCHA-UHFFFAOYSA-N
MW595.75 g/mol
LogP10.96
Rot. Bonds7

About 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 59445186) has the molecular formula C42H33N3O and a molecular weight of 595.75 g/mol. Its IUPAC name is 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID59445186
Molecular FormulaC42H33N3O
Molecular Weight595.75 g/mol
Exact Mass595.26
IUPAC Name2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(CC)cc4)ccc2n3-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C42H33N3O/c1-3-28-10-14-30(15-11-28)34-20-24-39-37(26-34)38-27-35(31-16-12-29(4-2)13-17-31)21-25-40(38)45(39)36-22-18-33(19-23-36)42-44-43-41(46-42)32-8-6-5-7-9-32/h5-27H,3-4H2,1-2H3
InChIKeyIHMNVTLXOMTCHA-UHFFFAOYSA-N
XLogP10.96
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 59445186) is 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is CCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(CC)cc4)ccc2n3-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is IHMNVTLXOMTCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O/c1-3-28-10-14-30(15-11-28)34-20-24-39-37(26-34)38-27-35(31-16-12-29(4-2)13-17-31)21-25-40(38)45(39)36-22-18-33(19-23-36)42-44-43-41(46-42)32-8-6-5-7-9-32/h5-27H,3-4H2,1-2H3.
What are the key properties of 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 595.75 g/mol, XLogP of 10.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,6-bis(4-ethylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 59445186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).