5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium

C69H57N8O+ — CID 91127809

IUPAC5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium
SMILESCC(C)(C)c1ccc(-c2n[n+](C3=CC4C(C=C3)N=C(c3cc(-c5nc6c(n5-c5ccccc5)C=CCC6)cc(-c5nc6c(n5-c5ccccc5)CCC=C6)c3)N4c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C69H57N8O/c1-69(2,3)53-38-36-48(37-39-53)67-73-77(68(78-67)49-34-32-47(33-35-49)46-20-8-4-9-21-46)57-40-41-60-63(45-57)76(56-26-14-7-15-27-56)66(72-60)52-43-50(64-70-58-28-16-18-30-61(58)74(64)54-22-10-5-11-23-54)42-51(44-52)65-71-59-29-17-19-31-62(59)75(65)55-24-12-6-13-25-55/h4-16,19-28,31-45,60,63H,17-18,29-30H2,1-3H3/q+1
InChIKeyLSRRSIBKYBBXSF-UHFFFAOYSA-N
MW1014.27 g/mol
LogP15.00
Rot. Bonds10

About 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium

5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium (PubChem CID 91127809) has the molecular formula C69H57N8O+ and a molecular weight of 1014.27 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium
PubChem CID91127809
Molecular FormulaC69H57N8O+
Molecular Weight1014.27 g/mol
Exact Mass1013.46
IUPAC Name5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium
SMILESCC(C)(C)c1ccc(-c2n[n+](C3=CC4C(C=C3)N=C(c3cc(-c5nc6c(n5-c5ccccc5)C=CCC6)cc(-c5nc6c(n5-c5ccccc5)CCC=C6)c3)N4c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C69H57N8O/c1-69(2,3)53-38-36-48(37-39-53)67-73-77(68(78-67)49-34-32-47(33-35-49)46-20-8-4-9-21-46)57-40-41-60-63(45-57)76(56-26-14-7-15-27-56)66(72-60)52-43-50(64-70-58-28-16-18-30-61(58)74(64)54-22-10-5-11-23-54)42-51(44-52)65-71-59-29-17-19-31-62(59)75(65)55-24-12-6-13-25-55/h4-16,19-28,31-45,60,63H,17-18,29-30H2,1-3H3/q+1
InChIKeyLSRRSIBKYBBXSF-UHFFFAOYSA-N
XLogP15.00
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.27
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium with MolForge

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Related Compounds

2-[3,5-Bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(1,1,1-trifluoroethane)
CID 161429827
2-[4-[1-Propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-5-[4-[3-propan-2-yl-5-(trifluoromethyl)imidazol-4-yl]phenyl]-1,3,4-oxadiazole
CID 177181298
1-(4-(5-(4-t-Butylphenyl)-1,3,4-oxadiazol-2-yl)benzyl)-2-(pyridin-2-yl)benzimidazole
CID 16104154
2-(4-Tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-naphthalen-1-yl-3,5-diphenyl-1,2,4-triazole
CID 23079582
2-N-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-carbazol-9-yl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 57776529
2-[2-Methyl-10-[4-[9-[4-[3-methyl-10-(5-phenyl-1,3,4-oxadiazol-2-yl)anthracen-9-yl]phenyl]-2,7-bis(1-phenylbenzimidazol-2-yl)fluoren-9-yl]phenyl]anthracen-9-yl]-5-phenyl-1,3,4-oxadiazole
CID 57983863
2-[4-[11,11-Dimethyl-16-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7,15-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),3,5,8,12,14(18),16-heptaen-6-yl]phenyl]-5-methyl-1,3,4-oxadiazole
CID 68229246
2-(4-Tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
CID 88159762
2-(4-Imidazol-1-ylphenyl)-5-[4-[4-[5-(4-imidazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-1,3,4-oxadiazole
CID 90382706
5-(4-Tert-butylphenyl)-3-[2-[3-[1-[3-(4,7-diphenyl-1,10-phenanthrolin-1-ium-1-yl)phenyl]benzimidazol-2-yl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium
CID 91238558
3-[2-[3,5-Bis(1-phenylbenzimidazol-2-yl)phenyl]-3-phenylbenzimidazol-5-yl]-5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-ium
CID 91284928
9-[3-[4-[4,6-Bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-butyl-6-methylcarbazole;2-[4-[3-[3-butyl-5-(3-carbazol-9-ylpropyl)phenyl]propyl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 91399752

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium?
The IUPAC name of 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium (CID 91127809) is 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium is CC(C)(C)c1ccc(-c2n[n+](C3=CC4C(C=C3)N=C(c3cc(-c5nc6c(n5-c5ccccc5)C=CCC6)cc(-c5nc6c(n5-c5ccccc5)CCC=C6)c3)N4c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)o2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium?
The InChIKey is LSRRSIBKYBBXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57N8O/c1-69(2,3)53-38-36-48(37-39-53)67-73-77(68(78-67)49-34-32-47(33-35-49)46-20-8-4-9-21-46)57-40-41-60-63(45-57)76(56-26-14-7-15-27-56)66(72-60)52-43-50(64-70-58-28-16-18-30-61(58)74(64)54-22-10-5-11-23-54)42-51(44-52)65-71-59-29-17-19-31-62(59)75(65)55-24-12-6-13-25-55/h4-16,19-28,31-45,60,63H,17-18,29-30H2,1-3H3/q+1.
What are the key properties of 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium?
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium has a molecular weight of 1014.27 g/mol, XLogP of 15.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-3-[3-phenyl-2-[3-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(3-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-3a,7a-dihydrobenzimidazol-5-yl]-1,3,4-oxadiazol-3-ium is sourced from PubChem (CID 91127809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).