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

C54H56N4O — CID 101497727

IUPAC2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)o1
InChIInChI=1S/C54H56N4O/c1-51(2,3)33-21-25-45-39(29-33)40-30-34(52(4,5)6)22-26-46(40)57(45)43-19-15-13-17-37(43)49-55-56-50(59-49)38-18-14-16-20-44(38)58-47-27-23-35(53(7,8)9)31-41(47)42-32-36(54(10,11)12)24-28-48(42)58/h13-32H,1-12H3
InChIKeyYTANPDRZRXRRFL-UHFFFAOYSA-N
MW777.07 g/mol
LogP14.79
Rot. Bonds4

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

2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 101497727) has the molecular formula C54H56N4O and a molecular weight of 777.07 g/mol. Its IUPAC name is 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole
PubChem CID101497727
Molecular FormulaC54H56N4O
Molecular Weight777.07 g/mol
Exact Mass776.45
IUPAC Name2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)o1
InChIInChI=1S/C54H56N4O/c1-51(2,3)33-21-25-45-39(29-33)40-30-34(52(4,5)6)22-26-46(40)57(45)43-19-15-13-17-37(43)49-55-56-50(59-49)38-18-14-16-20-44(38)58-47-27-23-35(53(7,8)9)31-41(47)42-32-36(54(10,11)12)24-28-48(42)58/h13-32H,1-12H3
InChIKeyYTANPDRZRXRRFL-UHFFFAOYSA-N
XLogP14.79
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.07
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole (CID 101497727) is 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)o1.
What is the InChIKey of 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is YTANPDRZRXRRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N4O/c1-51(2,3)33-21-25-45-39(29-33)40-30-34(52(4,5)6)22-26-46(40)57(45)43-19-15-13-17-37(43)49-55-56-50(59-49)38-18-14-16-20-44(38)58-47-27-23-35(53(7,8)9)31-41(47)42-32-36(54(10,11)12)24-28-48(42)58/h13-32H,1-12H3.
What are the key properties of 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 777.07 g/mol, XLogP of 14.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 101497727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).