3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide

C39H28N2O4S4 — CID 123567436

IUPAC3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide
SMILESCCCCSc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc(C=C(C#N)C(=O)O)s6)s5)s4)ccc32)cc1.O=C=O
InChIInChI=1S/C38H28N2O2S4.CO2/c1-2-3-20-43-27-11-9-26(10-12-27)40-31-7-5-4-6-29(31)30-22-24(8-14-32(30)40)33-16-17-36(45-33)37-19-18-35(46-37)34-15-13-28(44-34)21-25(23-39)38(41)42;2-1-3/h4-19,21-22H,2-3,20H2,1H3,(H,41,42);
InChIKeySRBCPGRDYOKBSK-UHFFFAOYSA-N
MW716.93 g/mol
LogP11.27
Rot. Bonds10

About 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide

3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide (PubChem CID 123567436) has the molecular formula C39H28N2O4S4 and a molecular weight of 716.93 g/mol. Its IUPAC name is 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide.

Molecular Properties

Compound Name3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide
PubChem CID123567436
Molecular FormulaC39H28N2O4S4
Molecular Weight716.93 g/mol
Exact Mass716.09
IUPAC Name3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide
SMILESCCCCSc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc(C=C(C#N)C(=O)O)s6)s5)s4)ccc32)cc1.O=C=O
InChIInChI=1S/C38H28N2O2S4.CO2/c1-2-3-20-43-27-11-9-26(10-12-27)40-31-7-5-4-6-29(31)30-22-24(8-14-32(30)40)33-16-17-36(45-33)37-19-18-35(46-37)34-15-13-28(44-34)21-25(23-39)38(41)42;2-1-3/h4-19,21-22H,2-3,20H2,1H3,(H,41,42);
InChIKeySRBCPGRDYOKBSK-UHFFFAOYSA-N
XLogP11.27
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 122218801
(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 122218800
(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102104590
(E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid
CID 71044216
(E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102136904
(Z)-3-[5-[4-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]-1-hexyl-2-(9-hexylcarbazol-3-yl)imidazol-4-yl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838910
5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid
CID 161295349
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
9-(4-phenylphenyl)-3-[4-[5-[5-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]carbazole
CID 177093533
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid
CID 132579391

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide?
The IUPAC name of 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide (CID 123567436) is 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide.
What is the SMILES notation for 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide?
The canonical SMILES for 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide is CCCCSc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc(C=C(C#N)C(=O)O)s6)s5)s4)ccc32)cc1.O=C=O.
What is the InChIKey of 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide?
The InChIKey is SRBCPGRDYOKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O2S4.CO2/c1-2-3-20-43-27-11-9-26(10-12-27)40-31-7-5-4-6-29(31)30-22-24(8-14-32(30)40)33-16-17-36(45-33)37-19-18-35(46-37)34-15-13-28(44-34)21-25(23-39)38(41)42;2-1-3/h4-19,21-22H,2-3,20H2,1H3,(H,41,42);.
What are the key properties of 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide?
3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide has a molecular weight of 716.93 g/mol, XLogP of 11.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide is sourced from PubChem (CID 123567436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).