4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole

C45H31N5O2 — CID 176871690

IUPAC4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole
SMILESc1ccc(N2CN(c3cccc(/C(=C(/c4ccoc4)c4cocn4)c4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)cc1
InChIInChI=1S/C45H31N5O2/c1-2-12-34(13-3-1)48-30-49(41-18-7-6-17-40(41)48)35-14-10-11-31(25-35)44(45(33-22-24-51-27-33)38-28-52-29-47-38)32-20-21-37-36-15-4-5-16-39(36)50(42(37)26-32)43-19-8-9-23-46-43/h1-29H,30H2/b45-44+
InChIKeyQWNQDVQKEATRIP-JQOKOOLQSA-N
MW673.78 g/mol
LogP11.01
Rot. Bonds7

About 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole

4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole (PubChem CID 176871690) has the molecular formula C45H31N5O2 and a molecular weight of 673.78 g/mol. Its IUPAC name is 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole
PubChem CID176871690
Molecular FormulaC45H31N5O2
Molecular Weight673.78 g/mol
Exact Mass673.25
IUPAC Name4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole
SMILESc1ccc(N2CN(c3cccc(/C(=C(/c4ccoc4)c4cocn4)c4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)cc1
InChIInChI=1S/C45H31N5O2/c1-2-12-34(13-3-1)48-30-49(41-18-7-6-17-40(41)48)35-14-10-11-31(25-35)44(45(33-22-24-51-27-33)38-28-52-29-47-38)32-20-21-37-36-15-4-5-16-39(36)50(42(37)26-32)43-19-8-9-23-46-43/h1-29H,30H2/b45-44+
InChIKeyQWNQDVQKEATRIP-JQOKOOLQSA-N
XLogP11.01
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.78
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-[2,2-diphenyl-1-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]phenyl]-4-phenyl-5H-imidazo[4,5-d][1,3]oxazole
CID 176871591
2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole
CID 176871630
6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole
CID 176871686
9-(4-tert-butyl-2-pyridinyl)-2-[2,2-diphenyl-1-[3-(1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)phenyl]ethenyl]carbazole
CID 176871554
2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-phenyl-2-pyridinyl)carbazole
CID 167401547
2-[2,2-bis(furan-3-yl)-1-[3-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]ethenyl]-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 176871608
dimethyl-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-(9-pyridin-2-ylcarbazol-2-yl)-λ4-sulfane
CID 171434230
14-phenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxyspiro[1,14-diaza-8-germatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene-8,5'-benzo[b][1]benzogermole]
CID 155616684
2-[difluoro-[3-phenyl-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]methyl]-9-pyridin-2-ylcarbazole
CID 163629017
2-[3-(9-pyridin-2-ylcarbazol-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]phenol
CID 140679502
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515
2-[diphenyl-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]methyl]-9-(4-methyl-2-pyridinyl)carbazole
CID 167399526

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole?
The IUPAC name of 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole (CID 176871690) is 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole is c1ccc(N2CN(c3cccc(/C(=C(/c4ccoc4)c4cocn4)c4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)cc1.
What is the InChIKey of 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole?
The InChIKey is QWNQDVQKEATRIP-JQOKOOLQSA-N. The full InChI is InChI=1S/C45H31N5O2/c1-2-12-34(13-3-1)48-30-49(41-18-7-6-17-40(41)48)35-14-10-11-31(25-35)44(45(33-22-24-51-27-33)38-28-52-29-47-38)32-20-21-37-36-15-4-5-16-39(36)50(42(37)26-32)43-19-8-9-23-46-43/h1-29H,30H2/b45-44+.
What are the key properties of 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole?
4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole has a molecular weight of 673.78 g/mol, XLogP of 11.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole is sourced from PubChem (CID 176871690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).