4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione

C56H46N4O2S6 — CID 102360094

IUPAC4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C4C(=O)C(=O)C5c5cc(-c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)c8nsnc78)s6)ccc54)s3)c3nsnc23)s1
InChIInChI=1S/C56H46N4O2S6/c1-3-5-7-9-11-33-15-23-45(63-33)37-19-21-39(53-51(37)57-67-59-53)47-27-25-43(65-47)31-13-17-35-41(29-31)49-36-18-14-32(30-42(36)50(35)56(62)55(49)61)44-26-28-48(66-44)40-22-20-38(52-54(40)60-68-58-52)46-24-16-34(64-46)12-10-8-6-4-2/h13-30,49-50H,3-12H2,1-2H3
InChIKeySMXLSSLMCPSPQO-UHFFFAOYSA-N
MW999.41 g/mol
LogP16.92
Rot. Bonds16

About 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione

4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione (PubChem CID 102360094) has the molecular formula C56H46N4O2S6 and a molecular weight of 999.41 g/mol. Its IUPAC name is 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione.

Molecular Properties

Compound Name4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
PubChem CID102360094
Molecular FormulaC56H46N4O2S6
Molecular Weight999.41 g/mol
Exact Mass998.19
IUPAC Name4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C4C(=O)C(=O)C5c5cc(-c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)c8nsnc78)s6)ccc54)s3)c3nsnc23)s1
InChIInChI=1S/C56H46N4O2S6/c1-3-5-7-9-11-33-15-23-45(63-33)37-19-21-39(53-51(37)57-67-59-53)47-27-25-43(65-47)31-13-17-35-41(29-31)49-36-18-14-32(30-42(36)50(35)56(62)55(49)61)44-26-28-48(66-44)40-22-20-38(52-54(40)60-68-58-52)46-24-16-34(64-46)12-10-8-6-4-2/h13-30,49-50H,3-12H2,1-2H3
InChIKeySMXLSSLMCPSPQO-UHFFFAOYSA-N
XLogP16.92
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.41
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione with MolForge

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Related Compounds

4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 90175800
2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
CID 102290161
7-[5-[5-(5-butylthiophen-2-yl)-1-methylpyrrol-2-yl]thiophen-2-yl]-4-[5-[1-methyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 163721558
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one
CID 59584062
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
[9-[dimethyl(octyl)silyl]-2-[5-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)fluoren-9-yl]-dimethyl-octylsilane
CID 59806443
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
N-(4-tert-butylphenyl)-4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]-N-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]aniline
CID 58825538

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The IUPAC name of 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione (CID 102360094) is 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione.
What is the SMILES notation for 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The canonical SMILES for 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C4C(=O)C(=O)C5c5cc(-c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)c8nsnc78)s6)ccc54)s3)c3nsnc23)s1.
What is the InChIKey of 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The InChIKey is SMXLSSLMCPSPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4O2S6/c1-3-5-7-9-11-33-15-23-45(63-33)37-19-21-39(53-51(37)57-67-59-53)47-27-25-43(65-47)31-13-17-35-41(29-31)49-36-18-14-32(30-42(36)50(35)56(62)55(49)61)44-26-28-48(66-44)40-22-20-38(52-54(40)60-68-58-52)46-24-16-34(64-46)12-10-8-6-4-2/h13-30,49-50H,3-12H2,1-2H3.
What are the key properties of 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione has a molecular weight of 999.41 g/mol, XLogP of 16.92, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione is sourced from PubChem (CID 102360094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).