2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole

C47H38FN5O2 — CID 70904501

IUPAC2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc5[nH]c6ccc(-c7ccc(-c8nnc(-c9ccc(C(C)(C)F)cc9)o8)cc7)cc6c5c4)cc3)o2)cc1
InChIInChI=1S/C47H38FN5O2/c1-46(2,3)36-20-14-32(15-21-36)44-52-50-42(54-44)30-10-6-28(7-11-30)34-18-24-40-38(26-34)39-27-35(19-25-41(39)49-40)29-8-12-31(13-9-29)43-51-53-45(55-43)33-16-22-37(23-17-33)47(4,5)48/h6-27,49H,1-5H3
InChIKeyPNYQMQHKGNJESU-UHFFFAOYSA-N
MW723.85 g/mol
LogP12.59
Rot. Bonds7

About 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 70904501) has the molecular formula C47H38FN5O2 and a molecular weight of 723.85 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole
PubChem CID70904501
Molecular FormulaC47H38FN5O2
Molecular Weight723.85 g/mol
Exact Mass723.30
IUPAC Name2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc5[nH]c6ccc(-c7ccc(-c8nnc(-c9ccc(C(C)(C)F)cc9)o8)cc7)cc6c5c4)cc3)o2)cc1
InChIInChI=1S/C47H38FN5O2/c1-46(2,3)36-20-14-32(15-21-36)44-52-50-42(54-44)30-10-6-28(7-11-30)34-18-24-40-38(26-34)39-27-35(19-25-41(39)49-40)29-8-12-31(13-9-29)43-51-53-45(55-43)33-16-22-37(23-17-33)47(4,5)48/h6-27,49H,1-5H3
InChIKeyPNYQMQHKGNJESU-UHFFFAOYSA-N
XLogP12.59
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole (CID 70904501) is 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc5[nH]c6ccc(-c7ccc(-c8nnc(-c9ccc(C(C)(C)F)cc9)o8)cc7)cc6c5c4)cc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole?
The InChIKey is PNYQMQHKGNJESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38FN5O2/c1-46(2,3)36-20-14-32(15-21-36)44-52-50-42(54-44)30-10-6-28(7-11-30)34-18-24-40-38(26-34)39-27-35(19-25-41(39)49-40)29-8-12-31(13-9-29)43-51-53-45(55-43)33-16-22-37(23-17-33)47(4,5)48/h6-27,49H,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 723.85 g/mol, XLogP of 12.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70904501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).