9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole

C57H52N2S2 — CID 102154441

IUPAC9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)s3)ccc2-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)s3)cc21
InChIInChI=1S/C57H52N2S2/c1-3-5-7-17-35-57(36-18-8-6-4-2)47-37-39(53-31-33-55(60-53)58-49-23-13-9-19-43(49)44-20-10-14-24-50(44)58)27-29-41(47)42-30-28-40(38-48(42)57)54-32-34-56(61-54)59-51-25-15-11-21-45(51)46-22-12-16-26-52(46)59/h9-16,19-34,37-38H,3-8,17-18,35-36H2,1-2H3
InChIKeyAEPZSCGBLCRFES-UHFFFAOYSA-N
MW829.19 g/mol
LogP17.55
Rot. Bonds14

About 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole

9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole (PubChem CID 102154441) has the molecular formula C57H52N2S2 and a molecular weight of 829.19 g/mol. Its IUPAC name is 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole
PubChem CID102154441
Molecular FormulaC57H52N2S2
Molecular Weight829.19 g/mol
Exact Mass828.36
IUPAC Name9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)s3)ccc2-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)s3)cc21
InChIInChI=1S/C57H52N2S2/c1-3-5-7-17-35-57(36-18-8-6-4-2)47-37-39(53-31-33-55(60-53)58-49-23-13-9-19-43(49)44-20-10-14-24-50(44)58)27-29-41(47)42-30-28-40(38-48(42)57)54-32-34-56(61-54)59-51-25-15-11-21-45(51)46-22-12-16-26-52(46)59/h9-16,19-34,37-38H,3-8,17-18,35-36H2,1-2H3
InChIKeyAEPZSCGBLCRFES-UHFFFAOYSA-N
XLogP17.55
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.19
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
9-[4-[(E)-2-[7-[7-[7-[7-[7-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]ethenyl]phenyl]carbazole
CID 164784808
7-carbazol-9-yl-9,9-dihexylfluoren-2-amine;ethane
CID 144690372
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439
7-carbazol-9-yl-9,9-dihexylfluoren-2-amine
CID 144690373
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059094
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375

Frequently Asked Questions

What is the IUPAC name of 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole?
The IUPAC name of 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole (CID 102154441) is 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole.
What is the SMILES notation for 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole?
The canonical SMILES for 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)s3)ccc2-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)s3)cc21.
What is the InChIKey of 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole?
The InChIKey is AEPZSCGBLCRFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N2S2/c1-3-5-7-17-35-57(36-18-8-6-4-2)47-37-39(53-31-33-55(60-53)58-49-23-13-9-19-43(49)44-20-10-14-24-50(44)58)27-29-41(47)42-30-28-40(38-48(42)57)54-32-34-56(61-54)59-51-25-15-11-21-45(51)46-22-12-16-26-52(46)59/h9-16,19-34,37-38H,3-8,17-18,35-36H2,1-2H3.
What are the key properties of 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole?
9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole has a molecular weight of 829.19 g/mol, XLogP of 17.55, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole is sourced from PubChem (CID 102154441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).