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

C63H63N3OS2 — CID 102223111

IUPAC5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
SMILESCCCCCCn1c2ccccc2c2cc(-c3cc(-c4sc(C=O)cc4-c4ccc5c(c4)c4ccccc4n5CCCCCC)sc3-c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21
InChIInChI=1S/C63H63N3OS2/c1-4-7-10-19-34-64-55-25-16-13-22-47(55)52-37-43(28-31-58(52)64)50-40-46(42-67)68-63(50)61-41-51(44-29-32-59-53(38-44)48-23-14-17-26-56(48)65(59)35-20-11-8-5-2)62(69-61)45-30-33-60-54(39-45)49-24-15-18-27-57(49)66(60)36-21-12-9-6-3/h13-18,22-33,37-42H,4-12,19-21,34-36H2,1-3H3
InChIKeyFKNRTWBNIZPMNO-UHFFFAOYSA-N
MW942.35 g/mol
LogP19.35
Rot. Bonds20

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

5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde (PubChem CID 102223111) has the molecular formula C63H63N3OS2 and a molecular weight of 942.35 g/mol. Its IUPAC name is 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
PubChem CID102223111
Molecular FormulaC63H63N3OS2
Molecular Weight942.35 g/mol
Exact Mass941.44
IUPAC Name5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
SMILESCCCCCCn1c2ccccc2c2cc(-c3cc(-c4sc(C=O)cc4-c4ccc5c(c4)c4ccccc4n5CCCCCC)sc3-c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21
InChIInChI=1S/C63H63N3OS2/c1-4-7-10-19-34-64-55-25-16-13-22-47(55)52-37-43(28-31-58(52)64)50-40-46(42-67)68-63(50)61-41-51(44-29-32-59-53(38-44)48-23-14-17-26-56(48)65(59)35-20-11-8-5-2)62(69-61)45-30-33-60-54(39-45)49-24-15-18-27-57(49)66(60)36-21-12-9-6-3/h13-18,22-33,37-42H,4-12,19-21,34-36H2,1-3H3
InChIKeyFKNRTWBNIZPMNO-UHFFFAOYSA-N
XLogP19.35
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.35
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
CID 138454653
9-octylcarbazole-2-carbaldehyde
CID 71623415
benzene;9-octylcarbazole
CID 175067369
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 134884813
9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 122216627
3-naphthalen-1-yl-9-[6-(3-naphthalen-1-ylcarbazol-9-yl)hexyl]carbazole
CID 102196206
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde (CID 102223111) is 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde is CCCCCCn1c2ccccc2c2cc(-c3cc(-c4sc(C=O)cc4-c4ccc5c(c4)c4ccccc4n5CCCCCC)sc3-c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21.
What is the InChIKey of 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde?
The InChIKey is FKNRTWBNIZPMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63N3OS2/c1-4-7-10-19-34-64-55-25-16-13-22-47(55)52-37-43(28-31-58(52)64)50-40-46(42-67)68-63(50)61-41-51(44-29-32-59-53(38-44)48-23-14-17-26-56(48)65(59)35-20-11-8-5-2)62(69-61)45-30-33-60-54(39-45)49-24-15-18-27-57(49)66(60)36-21-12-9-6-3/h13-18,22-33,37-42H,4-12,19-21,34-36H2,1-3H3.
What are the key properties of 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde?
5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde has a molecular weight of 942.35 g/mol, XLogP of 19.35, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 102223111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).