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

C50H34B2N4S — CID 161156764

IUPAC2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole
SMILESc1ccc(B2c3ccccc3N(c3ccc(-c4nnc(-c5ccc(N6c7ccccc7B(c7ccccc7)c7ccccc76)cc5)s4)cc3)c3ccccc32)cc1
InChIInChI=1S/C50H34B2N4S/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
InChIKeyUPSMMUCUNJLLEF-UHFFFAOYSA-N
MW744.54 g/mol
LogP8.47
Rot. Bonds6

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

2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole (PubChem CID 161156764) has the molecular formula C50H34B2N4S and a molecular weight of 744.54 g/mol. Its IUPAC name is 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole
PubChem CID161156764
Molecular FormulaC50H34B2N4S
Molecular Weight744.54 g/mol
Exact Mass744.27
IUPAC Name2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole
SMILESc1ccc(B2c3ccccc3N(c3ccc(-c4nnc(-c5ccc(N6c7ccccc7B(c7ccccc7)c7ccccc76)cc5)s4)cc3)c3ccccc32)cc1
InChIInChI=1S/C50H34B2N4S/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
InChIKeyUPSMMUCUNJLLEF-UHFFFAOYSA-N
XLogP8.47
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.54
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole
CID 162263168
10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine
CID 158414662
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
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
14,24-diphenyl-19-thia-1,14-diaza-7,24-diboraoctacyclo[18.10.2.215,18.12,6.07,16.08,13.023,31.025,30]pentatriaconta-2,4,6(35),8,10,12,15,17,20(32),21,23(31),25,27,29,33-pentadecaene
CID 149199847
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
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
5',10-diphenylspiro[acridine-9,10'-benzo[b][1]benzoborinine]
CID 153311869
5-iodo-10-phenylbenzo[b][1,4]benzazaborinine
CID 174032462
5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide
CID 158891677

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-thiadiazole?
The IUPAC name of 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole (CID 161156764) is 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole is c1ccc(B2c3ccccc3N(c3ccc(-c4nnc(-c5ccc(N6c7ccccc7B(c7ccccc7)c7ccccc76)cc5)s4)cc3)c3ccccc32)cc1.
What is the InChIKey of 2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole?
The InChIKey is UPSMMUCUNJLLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34B2N4S/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-thiadiazole?
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole has a molecular weight of 744.54 g/mol, XLogP of 8.47, 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-thiadiazole is sourced from PubChem (CID 161156764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).