5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde

C59H48N4O2S4 — CID 155676441

IUPAC5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde
SMILESCCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(-c5sc(C=O)cc5CCCCCC)c5nsnc45)ccc2-3)c2nsnc12
InChIInChI=1S/C59H48N4O2S4/c1-3-5-7-9-15-37-29-39(33-64)66-57(37)47-27-25-41(53-55(47)62-68-60-53)35-21-23-45-46-24-22-36(32-52(46)59(51(45)31-35)49-19-13-11-17-43(49)44-18-12-14-20-50(44)59)42-26-28-48(56-54(42)61-69-63-56)58-38(16-10-8-6-4-2)30-40(34-65)67-58/h11-14,17-34H,3-10,15-16H2,1-2H3
InChIKeyUGNYKIHZBLDZFD-UHFFFAOYSA-N
MW973.33 g/mol
LogP16.70
Rot. Bonds16

About 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde

5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde (PubChem CID 155676441) has the molecular formula C59H48N4O2S4 and a molecular weight of 973.33 g/mol. Its IUPAC name is 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde
PubChem CID155676441
Molecular FormulaC59H48N4O2S4
Molecular Weight973.33 g/mol
Exact Mass972.27
IUPAC Name5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde
SMILESCCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(-c5sc(C=O)cc5CCCCCC)c5nsnc45)ccc2-3)c2nsnc12
InChIInChI=1S/C59H48N4O2S4/c1-3-5-7-9-15-37-29-39(33-64)66-57(37)47-27-25-41(53-55(47)62-68-60-53)35-21-23-45-46-24-22-36(32-52(46)59(51(45)31-35)49-19-13-11-17-43(49)44-18-12-14-20-50(44)59)42-26-28-48(56-54(42)61-69-63-56)58-38(16-10-8-6-4-2)30-40(34-65)67-58/h11-14,17-34H,3-10,15-16H2,1-2H3
InChIKeyUGNYKIHZBLDZFD-UHFFFAOYSA-N
XLogP16.70
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.33
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde with MolForge

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Related Compounds

5-[4-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-3-hexylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-hexylthiophene-2-carbaldehyde
CID 141341869
3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene
CID 11136835
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
CID 90059118
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
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
(Z)-3-[5-[5-[5-[4-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 90162948
[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
4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 132579161
(Z)-3-[5-[5-[4-[bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 142705449
4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 91516112
4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
CID 101422873
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779

Frequently Asked Questions

What is the IUPAC name of 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde?
The IUPAC name of 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde (CID 155676441) is 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde is CCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(-c5sc(C=O)cc5CCCCCC)c5nsnc45)ccc2-3)c2nsnc12.
What is the InChIKey of 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde?
The InChIKey is UGNYKIHZBLDZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N4O2S4/c1-3-5-7-9-15-37-29-39(33-64)66-57(37)47-27-25-41(53-55(47)62-68-60-53)35-21-23-45-46-24-22-36(32-52(46)59(51(45)31-35)49-19-13-11-17-43(49)44-18-12-14-20-50(44)59)42-26-28-48(56-54(42)61-69-63-56)58-38(16-10-8-6-4-2)30-40(34-65)67-58/h11-14,17-34H,3-10,15-16H2,1-2H3.
What are the key properties of 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde?
5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde has a molecular weight of 973.33 g/mol, XLogP of 16.70, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[7'-[4-(5-formyl-3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,1,3-benzothiadiazol-4-yl]-4-hexylthiophene-2-carbaldehyde is sourced from PubChem (CID 155676441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).