5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C57H35N3OS2 — CID 139256062

IUPAC5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc43)s2)s1
InChIInChI=1S/C57H35N3OS2/c61-35-42-27-30-55(62-42)56-31-32-57(63-56)60-53-28-21-38(36-17-23-40(24-18-36)58-49-13-5-1-9-43(49)44-10-2-6-14-50(44)58)33-47(53)48-34-39(22-29-54(48)60)37-19-25-41(26-20-37)59-51-15-7-3-11-45(51)46-12-4-8-16-52(46)59/h1-35H
InChIKeyVWYWWZSPDQBXHL-UHFFFAOYSA-N
MW842.06 g/mol
LogP15.91
Rot. Bonds7

About 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 139256062) has the molecular formula C57H35N3OS2 and a molecular weight of 842.06 g/mol. Its IUPAC name is 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID139256062
Molecular FormulaC57H35N3OS2
Molecular Weight842.06 g/mol
Exact Mass841.22
IUPAC Name5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc43)s2)s1
InChIInChI=1S/C57H35N3OS2/c61-35-42-27-30-55(62-42)56-31-32-57(63-56)60-53-28-21-38(36-17-23-40(24-18-36)58-49-13-5-1-9-43(49)44-10-2-6-14-50(44)58)33-47(53)48-34-39(22-29-54(48)60)37-19-25-41(26-20-37)59-51-15-7-3-11-45(51)46-12-4-8-16-52(46)59/h1-35H
InChIKeyVWYWWZSPDQBXHL-UHFFFAOYSA-N
XLogP15.91
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.06
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(N-ethylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 138756447
5-(9-Phenyl-9H-carbazol-3-yl)thiophene-2-carbaldehyde
CID 139165092
5-(3,6-Ditert-butylcarbazol-9-yl)thiophene-2-carbaldehyde
CID 139261968
9-[4-[3-[4-[3,6-Bis(trifluoromethyl)carbazol-9-yl]phenyl]-5-[5-(5-carbazol-9-yl-3,4-dimethylthiophen-2-yl)-3,4-dimethylthiophen-2-yl]phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 58960685
3-{5'-[3,6-Bis-(4-carbazol-9-yl-phenyl)-carbazol-9-yl]-[2,2']bithiophenyl-5-yl}-2-cyano-acrylic acid
CID 101571452
[5-(4-Carbazol-9-ylphenyl)-2-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]thiophen-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 101837252
9,9'-(1,1'-Biphenyl-4,4'-diyl)bis[3,6-bis(thiophen-2-yl)-9h-carbazole]
CID 133065014
5'-[4-[5-(9-Ethyl-9h-carbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]-[2,2'-bithiophene]-5-carbaldehyde
CID 134822613
5'-[4-[5-[4-(9h-Carbazol-9-yl)phenyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]-[2,2'-bithiophene]-5-carbaldehyde
CID 134822618
63,66-Dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene
CID 135021168
[5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone
CID 139043574
5-(9-Butyl-7-carbazol-9-ylcarbazol-2-yl)thiophene-2-carbaldehyde
CID 139147045

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 139256062) is 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc43)s2)s1.
What is the InChIKey of 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is VWYWWZSPDQBXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3OS2/c61-35-42-27-30-55(62-42)56-31-32-57(63-56)60-53-28-21-38(36-17-23-40(24-18-36)58-49-13-5-1-9-43(49)44-10-2-6-14-50(44)58)33-47(53)48-34-39(22-29-54(48)60)37-19-25-41(26-20-37)59-51-15-7-3-11-45(51)46-12-4-8-16-52(46)59/h1-35H.
What are the key properties of 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 842.06 g/mol, XLogP of 15.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139256062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).