4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

C48H53N3O2S — CID 132508131

IUPAC4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCCCCCCn1c2c(c3ccc(C#Cc4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)cc31)C(CCCCCC)(CCCCCC)c1ccccc1-2
InChIInChI=1S/C48H53N3O2S/c1-4-7-10-15-30-48(31-16-11-8-5-2)41-19-14-13-18-39(41)46-43(48)40-28-21-34(33-42(40)51(46)32-17-12-9-6-3)20-22-36-27-29-38(45-44(36)49-54-50-45)35-23-25-37(26-24-35)47(52)53/h13-14,18-19,21,23-29,33H,4-12,15-17,30-32H2,1-3H3,(H,52,53)
InChIKeyDEDLPMVFHOSVTK-UHFFFAOYSA-N
MW736.04 g/mol
LogP13.20
Rot. Bonds17

About 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (PubChem CID 132508131) has the molecular formula C48H53N3O2S and a molecular weight of 736.04 g/mol. Its IUPAC name is 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
PubChem CID132508131
Molecular FormulaC48H53N3O2S
Molecular Weight736.04 g/mol
Exact Mass735.39
IUPAC Name4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCCCCCCn1c2c(c3ccc(C#Cc4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)cc31)C(CCCCCC)(CCCCCC)c1ccccc1-2
InChIInChI=1S/C48H53N3O2S/c1-4-7-10-15-30-48(31-16-11-8-5-2)41-19-14-13-18-39(41)46-43(48)40-28-21-34(33-42(40)51(46)32-17-12-9-6-3)20-22-36-27-29-38(45-44(36)49-54-50-45)35-23-25-37(26-24-35)47(52)53/h13-14,18-19,21,23-29,33H,4-12,15-17,30-32H2,1-3H3,(H,52,53)
InChIKeyDEDLPMVFHOSVTK-UHFFFAOYSA-N
XLogP13.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.04
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate
CID 134572445
4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
CID 139212349
2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid
CID 101448358
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
5,5,15,25,25-pentahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 102171788
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
CID 168726795
3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
CID 174775748
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The IUPAC name of 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CID 132508131) is 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is CCCCCCn1c2c(c3ccc(C#Cc4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)cc31)C(CCCCCC)(CCCCCC)c1ccccc1-2.
What is the InChIKey of 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The InChIKey is DEDLPMVFHOSVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N3O2S/c1-4-7-10-15-30-48(31-16-11-8-5-2)41-19-14-13-18-39(41)46-43(48)40-28-21-34(33-42(40)51(46)32-17-12-9-6-3)20-22-36-27-29-38(45-44(36)49-54-50-45)35-23-25-37(26-24-35)47(52)53/h13-14,18-19,21,23-29,33H,4-12,15-17,30-32H2,1-3H3,(H,52,53).
What are the key properties of 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid has a molecular weight of 736.04 g/mol, XLogP of 13.20, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is sourced from PubChem (CID 132508131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).