N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine

C94H142N6O6S3 — CID 132515621

IUPACN-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine
SMILESCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(/N=C/c4ccc(/C=N/c5ccc(-c6nnc(-c7cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c7)s6)cc5)s4)cc3)s2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C94H142N6O6S3/c1-7-13-19-25-31-37-43-49-65-101-85-71-79(72-86(102-66-50-44-38-32-26-20-14-8-2)89(85)105-69-53-47-41-35-29-23-17-11-5)93-99-97-91(108-93)77-55-59-81(60-56-77)95-75-83-63-64-84(107-83)76-96-82-61-57-78(58-62-82)92-98-100-94(109-92)80-73-87(103-67-51-45-39-33-27-21-15-9-3)90(106-70-54-48-42-36-30-24-18-12-6)88(74-80)104-68-52-46-40-34-28-22-16-10-4/h55-64,71-76H,7-54,65-70H2,1-6H3/b95-75+,96-76+
InChIKeyHQEKCSKTEWOUOG-SJLUVCGESA-N
MW1548.41 g/mol
LogP30.74
Rot. Bonds68

About N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine

N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine (PubChem CID 132515621) has the molecular formula C94H142N6O6S3 and a molecular weight of 1548.41 g/mol. Its IUPAC name is N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine.

Molecular Properties

Compound NameN-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine
PubChem CID132515621
Molecular FormulaC94H142N6O6S3
Molecular Weight1548.41 g/mol
Exact Mass1547.02
IUPAC NameN-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine
SMILESCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(/N=C/c4ccc(/C=N/c5ccc(-c6nnc(-c7cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c7)s6)cc5)s4)cc3)s2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C94H142N6O6S3/c1-7-13-19-25-31-37-43-49-65-101-85-71-79(72-86(102-66-50-44-38-32-26-20-14-8-2)89(85)105-69-53-47-41-35-29-23-17-11-5)93-99-97-91(108-93)77-55-59-81(60-56-77)95-75-83-63-64-84(107-83)76-96-82-61-57-78(58-62-82)92-98-100-94(109-92)80-73-87(103-67-51-45-39-33-27-21-15-9-3)90(106-70-54-48-42-36-30-24-18-12-6)88(74-80)104-68-52-46-40-34-28-22-16-10-4/h55-64,71-76H,7-54,65-70H2,1-6H3/b95-75+,96-76+
InChIKeyHQEKCSKTEWOUOG-SJLUVCGESA-N
XLogP30.74
TPSA131.66 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds68
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.41
LogP ≤ 530.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine with MolForge

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Related Compounds

tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
CID 177413042
N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine
CID 102392596
2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 102287584
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol
CID 136820001
5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 177478142
1-(2,3,4-tridodecoxyphenyl)-N-[4-[2-[4-[(2,3,4-tridodecoxyphenyl)methylideneamino]phenyl]ethyl]phenyl]methanimine
CID 100989160
(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
CID 102093355
4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole
CID 101118538
4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole
CID 101118536

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine?
The IUPAC name of N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine (CID 132515621) is N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine.
What is the SMILES notation for N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine?
The canonical SMILES for N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine is CCCCCCCCCCOc1cc(-c2nnc(-c3ccc(/N=C/c4ccc(/C=N/c5ccc(-c6nnc(-c7cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c7)s6)cc5)s4)cc3)s2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine?
The InChIKey is HQEKCSKTEWOUOG-SJLUVCGESA-N. The full InChI is InChI=1S/C94H142N6O6S3/c1-7-13-19-25-31-37-43-49-65-101-85-71-79(72-86(102-66-50-44-38-32-26-20-14-8-2)89(85)105-69-53-47-41-35-29-23-17-11-5)93-99-97-91(108-93)77-55-59-81(60-56-77)95-75-83-63-64-84(107-83)76-96-82-61-57-78(58-62-82)92-98-100-94(109-92)80-73-87(103-67-51-45-39-33-27-21-15-9-3)90(106-70-54-48-42-36-30-24-18-12-6)88(74-80)104-68-52-46-40-34-28-22-16-10-4/h55-64,71-76H,7-54,65-70H2,1-6H3/b95-75+,96-76+.
What are the key properties of N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine?
N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine has a molecular weight of 1548.41 g/mol, XLogP of 30.74, 68 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine is sourced from PubChem (CID 132515621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).