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

C40H29N3O — CID 59445185

IUPAC2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C40H29N3O/c1-26-8-12-28(13-9-26)32-18-22-37-35(24-32)36-25-33(29-14-10-27(2)11-15-29)19-23-38(36)43(37)34-20-16-31(17-21-34)40-42-41-39(44-40)30-6-4-3-5-7-30/h3-25H,1-2H3
InChIKeyQBTNYDBEBUUGKQ-UHFFFAOYSA-N
MW567.69 g/mol
LogP10.45
Rot. Bonds5

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

2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 59445185) has the molecular formula C40H29N3O and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID59445185
Molecular FormulaC40H29N3O
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC Name2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C40H29N3O/c1-26-8-12-28(13-9-26)32-18-22-37-35(24-32)36-25-33(29-14-10-27(2)11-15-29)19-23-38(36)43(37)34-20-16-31(17-21-34)40-42-41-39(44-40)30-6-4-3-5-7-30/h3-25H,1-2H3
InChIKeyQBTNYDBEBUUGKQ-UHFFFAOYSA-N
XLogP10.45
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 510.45
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-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 59445185) is 2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of 2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is QBTNYDBEBUUGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3O/c1-26-8-12-28(13-9-26)32-18-22-37-35(24-32)36-25-33(29-14-10-27(2)11-15-29)19-23-38(36)43(37)34-20-16-31(17-21-34)40-42-41-39(44-40)30-6-4-3-5-7-30/h3-25H,1-2H3.
What are the key properties of 2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 567.69 g/mol, XLogP of 10.45, 5 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-methylphenyl)carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 59445185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).