2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole

C56H69NO2S2 — CID 102055404

IUPAC2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7ccc(OCCCCCCCC)cc7)s6)cc5n(CCCCCCCC)c4c3)s2)cc1
InChIInChI=1S/C56H69NO2S2/c1-4-7-10-13-16-19-38-57-51-41-45(55-36-34-53(60-55)43-22-28-47(29-23-43)58-39-20-17-14-11-8-5-2)26-32-49(51)50-33-27-46(42-52(50)57)56-37-35-54(61-56)44-24-30-48(31-25-44)59-40-21-18-15-12-9-6-3/h22-37,41-42H,4-21,38-40H2,1-3H3
InChIKeyPQNRSYKNTAWRIV-UHFFFAOYSA-N
MW852.31 g/mol
LogP18.42
Rot. Bonds27

About 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole

2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole (PubChem CID 102055404) has the molecular formula C56H69NO2S2 and a molecular weight of 852.31 g/mol. Its IUPAC name is 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole.

Molecular Properties

Compound Name2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
PubChem CID102055404
Molecular FormulaC56H69NO2S2
Molecular Weight852.31 g/mol
Exact Mass851.48
IUPAC Name2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7ccc(OCCCCCCCC)cc7)s6)cc5n(CCCCCCCC)c4c3)s2)cc1
InChIInChI=1S/C56H69NO2S2/c1-4-7-10-13-16-19-38-57-51-41-45(55-36-34-53(60-55)43-22-28-47(29-23-43)58-39-20-17-14-11-8-5-2)26-32-49(51)50-33-27-46(42-52(50)57)56-37-35-54(61-56)44-24-30-48(31-25-44)59-40-21-18-15-12-9-6-3/h22-37,41-42H,4-21,38-40H2,1-3H3
InChIKeyPQNRSYKNTAWRIV-UHFFFAOYSA-N
XLogP18.42
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.31
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
tributyl-[5-[9-octyl-7-(5-tributylstannylthiophen-2-yl)carbazol-2-yl]thiophen-2-yl]stannane
CID 155671046
2-dodecoxy-9-dodecylcarbazole
CID 15163810
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine
CID 59629899
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one
CID 171056028

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole?
The IUPAC name of 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole (CID 102055404) is 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole.
What is the SMILES notation for 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole?
The canonical SMILES for 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7ccc(OCCCCCCCC)cc7)s6)cc5n(CCCCCCCC)c4c3)s2)cc1.
What is the InChIKey of 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole?
The InChIKey is PQNRSYKNTAWRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69NO2S2/c1-4-7-10-13-16-19-38-57-51-41-45(55-36-34-53(60-55)43-22-28-47(29-23-43)58-39-20-17-14-11-8-5-2)26-32-49(51)50-33-27-46(42-52(50)57)56-37-35-54(61-56)44-24-30-48(31-25-44)59-40-21-18-15-12-9-6-3/h22-37,41-42H,4-21,38-40H2,1-3H3.
What are the key properties of 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole?
2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole has a molecular weight of 852.31 g/mol, XLogP of 18.42, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole is sourced from PubChem (CID 102055404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).