methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate

C54H55N3O2S — CID 134572445

IUPACmethyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)OC)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C54H55N3O2S/c1-4-6-8-10-12-18-38-57(39-19-13-11-9-7-5-2)44-33-24-40(25-34-44)26-35-50-46-20-14-16-22-48(46)51(49-23-17-15-21-47(49)50)37-32-42-31-36-45(53-52(42)55-60-56-53)41-27-29-43(30-28-41)54(58)59-3/h14-17,20-25,27-31,33-34,36H,4-13,18-19,38-39H2,1-3H3
InChIKeyUUIVYMKJHHYKEY-UHFFFAOYSA-N
MW810.12 g/mol
LogP13.78
Rot. Bonds17

About methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate

methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate (PubChem CID 134572445) has the molecular formula C54H55N3O2S and a molecular weight of 810.12 g/mol. Its IUPAC name is methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate
PubChem CID134572445
Molecular FormulaC54H55N3O2S
Molecular Weight810.12 g/mol
Exact Mass809.40
IUPAC Namemethyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)OC)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C54H55N3O2S/c1-4-6-8-10-12-18-38-57(39-19-13-11-9-7-5-2)44-33-24-40(25-34-44)26-35-50-46-20-14-16-22-48(46)51(49-23-17-15-21-47(49)50)37-32-42-31-36-45(53-52(42)55-60-56-53)41-27-29-43(30-28-41)54(58)59-3/h14-17,20-25,27-31,33-34,36H,4-13,18-19,38-39H2,1-3H3
InChIKeyUUIVYMKJHHYKEY-UHFFFAOYSA-N
XLogP13.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.12
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate with MolForge

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Related Compounds

4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 134572448
4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
CID 87448184
4-[7-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 132577558
4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 132508131
ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate
CID 101169681
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate
CID 139908386
methyl 4-[5-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-13-yl]benzoate
CID 102047064
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
CID 102492554
4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline
CID 15074025

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate (CID 134572445) is methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate is CCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)OC)cc4)c4nsnc34)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate?
The InChIKey is UUIVYMKJHHYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55N3O2S/c1-4-6-8-10-12-18-38-57(39-19-13-11-9-7-5-2)44-33-24-40(25-34-44)26-35-50-46-20-14-16-22-48(46)51(49-23-17-15-21-47(49)50)37-32-42-31-36-45(53-52(42)55-60-56-53)41-27-29-43(30-28-41)54(58)59-3/h14-17,20-25,27-31,33-34,36H,4-13,18-19,38-39H2,1-3H3.
What are the key properties of methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate?
methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate has a molecular weight of 810.12 g/mol, XLogP of 13.78, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate is sourced from PubChem (CID 134572445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).