[4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate

C104H97N3O9S5 — CID 164953327

IUPAC[4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(C(S)CC(COC=O)c5ccccc5)cc4)cc3)o2)cc1.COC(=O)C(SC(=S)c1ccccc1)c1ccccc1.O=COCC(CC(S)C1c2ccccc2-c2ccccc21)c1ccccc1.O=COCC(CC(S)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H34N2O3S.C29H27NO2S.C24H22O2S.C16H14O2S2/c1-35(2,3)31-19-17-29(18-20-31)34-37-36-33(40-34)28-15-11-26(12-16-28)25-9-13-27(14-10-25)32(41)21-30(22-39-23-38)24-7-5-4-6-8-24;31-22-32-21-25(23-10-4-1-5-11-23)20-29(33)24-16-18-28(19-17-24)30(26-12-6-2-7-13-26)27-14-8-3-9-15-27;25-16-26-15-18(17-8-2-1-3-9-17)14-23(27)24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24;1-18-15(17)14(12-8-4-2-5-9-12)20-16(19)13-10-6-3-7-11-13/h4-20,23,30,32,41H,21-22H2,1-3H3;1-19,22,25,29,33H,20-21H2;1-13,16,18,23-24,27H,14-15H2;2-11,14H,1H3
InChIKeyAVEOQIYLSRMNGM-UHFFFAOYSA-N
MW1693.27 g/mol
LogP25.61
Rot. Bonds31

About [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate

[4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate (PubChem CID 164953327) has the molecular formula C104H97N3O9S5 and a molecular weight of 1693.27 g/mol. Its IUPAC name is [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate.

Molecular Properties

Compound Name[4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate
PubChem CID164953327
Molecular FormulaC104H97N3O9S5
Molecular Weight1693.27 g/mol
Exact Mass1691.58
IUPAC Name[4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(C(S)CC(COC=O)c5ccccc5)cc4)cc3)o2)cc1.COC(=O)C(SC(=S)c1ccccc1)c1ccccc1.O=COCC(CC(S)C1c2ccccc2-c2ccccc21)c1ccccc1.O=COCC(CC(S)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H34N2O3S.C29H27NO2S.C24H22O2S.C16H14O2S2/c1-35(2,3)31-19-17-29(18-20-31)34-37-36-33(40-34)28-15-11-26(12-16-28)25-9-13-27(14-10-25)32(41)21-30(22-39-23-38)24-7-5-4-6-8-24;31-22-32-21-25(23-10-4-1-5-11-23)20-29(33)24-16-18-28(19-17-24)30(26-12-6-2-7-13-26)27-14-8-3-9-15-27;25-16-26-15-18(17-8-2-1-3-9-17)14-23(27)24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24;1-18-15(17)14(12-8-4-2-5-9-12)20-16(19)13-10-6-3-7-11-13/h4-20,23,30,32,41H,21-22H2,1-3H3;1-19,22,25,29,33H,20-21H2;1-13,16,18,23-24,27H,14-15H2;2-11,14H,1H3
InChIKeyAVEOQIYLSRMNGM-UHFFFAOYSA-N
XLogP25.61
TPSA147.36 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.27
LogP ≤ 525.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate 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

[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate
CID 164783448
4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid
CID 101098774
4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
CID 102504984
4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 132556945
4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline
CID 132849862
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 3147952
2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenyl-9,9'-spirobi[fluorene]-2',7'-diamine;dichloromethane
CID 139089806
4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline
CID 101168890
N,N-diphenyl-4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 19808215
N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzamide
CID 5297582
4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
CID 11235423

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate?
The IUPAC name of [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate (CID 164953327) is [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate.
What is the SMILES notation for [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate?
The canonical SMILES for [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(C(S)CC(COC=O)c5ccccc5)cc4)cc3)o2)cc1.COC(=O)C(SC(=S)c1ccccc1)c1ccccc1.O=COCC(CC(S)C1c2ccccc2-c2ccccc21)c1ccccc1.O=COCC(CC(S)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate?
The InChIKey is AVEOQIYLSRMNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3S.C29H27NO2S.C24H22O2S.C16H14O2S2/c1-35(2,3)31-19-17-29(18-20-31)34-37-36-33(40-34)28-15-11-26(12-16-28)25-9-13-27(14-10-25)32(41)21-30(22-39-23-38)24-7-5-4-6-8-24;31-22-32-21-25(23-10-4-1-5-11-23)20-29(33)24-16-18-28(19-17-24)30(26-12-6-2-7-13-26)27-14-8-3-9-15-27;25-16-26-15-18(17-8-2-1-3-9-17)14-23(27)24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24;1-18-15(17)14(12-8-4-2-5-9-12)20-16(19)13-10-6-3-7-11-13/h4-20,23,30,32,41H,21-22H2,1-3H3;1-19,22,25,29,33H,20-21H2;1-13,16,18,23-24,27H,14-15H2;2-11,14H,1H3.
What are the key properties of [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate?
[4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate has a molecular weight of 1693.27 g/mol, XLogP of 25.61, 31 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-phenyl-4-sulfanylbutyl] formate;[4-(9H-fluoren-9-yl)-2-phenyl-4-sulfanylbutyl] formate;methyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate;[2-phenyl-4-[4-(N-phenylanilino)phenyl]-4-sulfanylbutyl] formate is sourced from PubChem (CID 164953327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).