4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline

C49H42BrN3S5 — CID 139438695

IUPAC4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline
SMILESCCCCCCCCc1cc(-c2ccc(-c3cc(C)c(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)s3)c3nsnc23)sc1-c1ccc(Br)s1
InChIInChI=1S/C49H42BrN3S5/c1-3-4-5-6-7-10-15-34-31-44(57-49(34)42-28-29-45(50)55-42)39-25-24-38(46-47(39)52-58-51-46)43-30-32(2)48(56-43)41-27-26-40(54-41)33-20-22-37(23-21-33)53(35-16-11-8-12-17-35)36-18-13-9-14-19-36/h8-9,11-14,16-31H,3-7,10,15H2,1-2H3
InChIKeyBBVOSDKUATYCPB-UHFFFAOYSA-N
MW913.14 g/mol
LogP17.72
Rot. Bonds15

About 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline

4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline (PubChem CID 139438695) has the molecular formula C49H42BrN3S5 and a molecular weight of 913.14 g/mol. Its IUPAC name is 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline
PubChem CID139438695
Molecular FormulaC49H42BrN3S5
Molecular Weight913.14 g/mol
Exact Mass911.12
IUPAC Name4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline
SMILESCCCCCCCCc1cc(-c2ccc(-c3cc(C)c(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)s3)c3nsnc23)sc1-c1ccc(Br)s1
InChIInChI=1S/C49H42BrN3S5/c1-3-4-5-6-7-10-15-34-31-44(57-49(34)42-28-29-45(50)55-42)39-25-24-38(46-47(39)52-58-51-46)43-30-32(2)48(56-43)41-27-26-40(54-41)33-20-22-37(23-21-33)53(35-16-11-8-12-17-35)36-18-13-9-14-19-36/h8-9,11-14,16-31H,3-7,10,15H2,1-2H3
InChIKeyBBVOSDKUATYCPB-UHFFFAOYSA-N
XLogP17.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.14
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline (CID 139438695) is 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline is CCCCCCCCc1cc(-c2ccc(-c3cc(C)c(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)s3)c3nsnc23)sc1-c1ccc(Br)s1.
What is the InChIKey of 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is BBVOSDKUATYCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42BrN3S5/c1-3-4-5-6-7-10-15-34-31-44(57-49(34)42-28-29-45(50)55-42)39-25-24-38(46-47(39)52-58-51-46)43-30-32(2)48(56-43)41-27-26-40(54-41)33-20-22-37(23-21-33)53(35-16-11-8-12-17-35)36-18-13-9-14-19-36/h8-9,11-14,16-31H,3-7,10,15H2,1-2H3.
What are the key properties of 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline?
4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 913.14 g/mol, XLogP of 17.72, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 139438695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).