2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole

C50H34B2N4O — CID 162263168

IUPAC2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(B2c3ccccc3N(c3ccc(-c4nnc(-c5ccc(N6c7ccccc7B(c7ccccc7)c7ccccc76)cc5)o4)cc3)c3ccccc32)cc1
InChIInChI=1S/C50H34B2N4O/c1-3-15-37(16-4-1)51-41-19-7-11-23-45(41)55(46-24-12-8-20-42(46)51)39-31-27-35(28-32-39)49-53-54-50(57-49)36-29-33-40(34-30-36)56-47-25-13-9-21-43(47)52(38-17-5-2-6-18-38)44-22-10-14-26-48(44)56/h1-34H
InChIKeyORKDWCXKMHJDHG-UHFFFAOYSA-N
MW728.47 g/mol
LogP8.00
Rot. Bonds6

About 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole

2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 162263168) has the molecular formula C50H34B2N4O and a molecular weight of 728.47 g/mol. Its IUPAC name is 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole
PubChem CID162263168
Molecular FormulaC50H34B2N4O
Molecular Weight728.47 g/mol
Exact Mass728.29
IUPAC Name2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(B2c3ccccc3N(c3ccc(-c4nnc(-c5ccc(N6c7ccccc7B(c7ccccc7)c7ccccc76)cc5)o4)cc3)c3ccccc32)cc1
InChIInChI=1S/C50H34B2N4O/c1-3-15-37(16-4-1)51-41-19-7-11-23-45(41)55(46-24-12-8-20-42(46)51)39-31-27-35(28-32-39)49-53-54-50(57-49)36-29-33-40(34-30-36)56-47-25-13-9-21-43(47)52(38-17-5-2-6-18-38)44-22-10-14-26-48(44)56/h1-34H
InChIKeyORKDWCXKMHJDHG-UHFFFAOYSA-N
XLogP8.00
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.47
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole
CID 161156764
10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine
CID 158414662
2-[4-[3-[10-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-phenylphenazin-2-yl]-10-phenylphenazin-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 129156625
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771901
4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 169068729
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]
CID 155605491
2-phenyl-5-[4-[3-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-4-yl]phenyl]-1,3,4-oxadiazole
CID 58692859
8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 164772343
trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane
CID 163412714

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole (CID 162263168) is 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole is c1ccc(B2c3ccccc3N(c3ccc(-c4nnc(-c5ccc(N6c7ccccc7B(c7ccccc7)c7ccccc76)cc5)o4)cc3)c3ccccc32)cc1.
What is the InChIKey of 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is ORKDWCXKMHJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34B2N4O/c1-3-15-37(16-4-1)51-41-19-7-11-23-45(41)55(46-24-12-8-20-42(46)51)39-31-27-35(28-32-39)49-53-54-50(57-49)36-29-33-40(34-30-36)56-47-25-13-9-21-43(47)52(38-17-5-2-6-18-38)44-22-10-14-26-48(44)56/h1-34H.
What are the key properties of 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 728.47 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162263168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).