9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole

C64H69NS4 — CID 59288529

IUPAC9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(/C=C/c4ccc5c(c4)c4cc(/C=C/c6ccc(-c7ccc(-c8ccc(CCCCCCCC)s8)s7)cc6)ccc4n5CCCC)cc3)s2)s1
InChIInChI=1S/C64H69NS4/c1-4-7-10-12-14-16-18-53-34-38-61(66-53)63-42-40-59(68-63)51-30-24-47(25-31-51)20-22-49-28-36-57-55(45-49)56-46-50(29-37-58(56)65(57)44-9-6-3)23-21-48-26-32-52(33-27-48)60-41-43-64(69-60)62-39-35-54(67-62)19-17-15-13-11-8-5-2/h20-43,45-46H,4-19,44H2,1-3H3/b22-20+,23-21+
InChIKeyGWHYTNRIQKQWJB-DQPVQCHKSA-N
MW980.53 g/mol
LogP21.66
Rot. Bonds25

About 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole

9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole (PubChem CID 59288529) has the molecular formula C64H69NS4 and a molecular weight of 980.53 g/mol. Its IUPAC name is 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole.

Molecular Properties

Compound Name9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole
PubChem CID59288529
Molecular FormulaC64H69NS4
Molecular Weight980.53 g/mol
Exact Mass979.43
IUPAC Name9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(/C=C/c4ccc5c(c4)c4cc(/C=C/c6ccc(-c7ccc(-c8ccc(CCCCCCCC)s8)s7)cc6)ccc4n5CCCC)cc3)s2)s1
InChIInChI=1S/C64H69NS4/c1-4-7-10-12-14-16-18-53-34-38-61(66-53)63-42-40-59(68-63)51-30-24-47(25-31-51)20-22-49-28-36-57-55(45-49)56-46-50(29-37-58(56)65(57)44-9-6-3)23-21-48-26-32-52(33-27-48)60-41-43-64(69-60)62-39-35-54(67-62)19-17-15-13-11-8-5-2/h20-43,45-46H,4-19,44H2,1-3H3/b22-20+,23-21+
InChIKeyGWHYTNRIQKQWJB-DQPVQCHKSA-N
XLogP21.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.53
LogP ≤ 521.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole with MolForge

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Related Compounds

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
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
3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene
CID 59288548
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073
2-[2-(2-hexoxyethoxy)ethyl]-5-[4-[(E)-2-[4-[(E)-2-[4-[5-[2-(2-hexoxyethoxy)ethyl]thiophen-2-yl]phenyl]ethenyl]phenyl]ethenyl]phenyl]thiophene
CID 59288573
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
CID 139088492
2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59629062
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149902

Frequently Asked Questions

What is the IUPAC name of 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole?
The IUPAC name of 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole (CID 59288529) is 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole.
What is the SMILES notation for 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole?
The canonical SMILES for 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole is CCCCCCCCc1ccc(-c2ccc(-c3ccc(/C=C/c4ccc5c(c4)c4cc(/C=C/c6ccc(-c7ccc(-c8ccc(CCCCCCCC)s8)s7)cc6)ccc4n5CCCC)cc3)s2)s1.
What is the InChIKey of 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole?
The InChIKey is GWHYTNRIQKQWJB-DQPVQCHKSA-N. The full InChI is InChI=1S/C64H69NS4/c1-4-7-10-12-14-16-18-53-34-38-61(66-53)63-42-40-59(68-63)51-30-24-47(25-31-51)20-22-49-28-36-57-55(45-49)56-46-50(29-37-58(56)65(57)44-9-6-3)23-21-48-26-32-52(33-27-48)60-41-43-64(69-60)62-39-35-54(67-62)19-17-15-13-11-8-5-2/h20-43,45-46H,4-19,44H2,1-3H3/b22-20+,23-21+.
What are the key properties of 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole?
9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole has a molecular weight of 980.53 g/mol, XLogP of 21.66, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole is sourced from PubChem (CID 59288529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).