(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

C55H49N5O4S2 — CID 132838910

IUPAC(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
SMILESCCCCCCn1c(-c2ccc3c(c2)c2ccccc2n3CCCCCC)nc(-c2ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)c1-c1ccc(-c2ccc(/C=C(/C#N)C(=O)O)s2)cc1
InChIInChI=1S/C55H49N5O4S2/c1-3-5-7-11-29-59-47-14-10-9-13-45(47)46-33-40(23-26-48(46)59)53-58-51(38-19-15-36(16-20-38)49-27-24-43(65-49)31-41(34-56)54(61)62)52(60(53)30-12-8-6-4-2)39-21-17-37(18-22-39)50-28-25-44(66-50)32-42(35-57)55(63)64/h9-10,13-28,31-33H,3-8,11-12,29-30H2,1-2H3,(H,61,62)(H,63,64)/b41-31-,42-32-
InChIKeyAWIABUHQZGSMMN-CMRZERMZSA-N
MW908.16 g/mol
LogP14.59
Rot. Bonds19

About (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

(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 (PubChem CID 132838910) has the molecular formula C55H49N5O4S2 and a molecular weight of 908.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132838910
Molecular FormulaC55H49N5O4S2
Molecular Weight908.16 g/mol
Exact Mass907.32
IUPAC Name(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
SMILESCCCCCCn1c(-c2ccc3c(c2)c2ccccc2n3CCCCCC)nc(-c2ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)c1-c1ccc(-c2ccc(/C=C(/C#N)C(=O)O)s2)cc1
InChIInChI=1S/C55H49N5O4S2/c1-3-5-7-11-29-59-47-14-10-9-13-45(47)46-33-40(23-26-48(46)59)53-58-51(38-19-15-36(16-20-38)49-27-24-43(65-49)31-41(34-56)54(61)62)52(60(53)30-12-8-6-4-2)39-21-17-37(18-22-39)50-28-25-44(66-50)32-42(35-57)55(63)64/h9-10,13-28,31-33H,3-8,11-12,29-30H2,1-2H3,(H,61,62)(H,63,64)/b41-31-,42-32-
InChIKeyAWIABUHQZGSMMN-CMRZERMZSA-N
XLogP14.59
TPSA144.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.16
LogP ≤ 514.59
H-Bond Donors ≤ 52
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 (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 with MolForge

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Related Compounds

(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid
CID 132579391
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
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
(Z)-3-[5-[5-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-2-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-hexylimidazol-4-yl]thiophen-3-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838913
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
dihydroxy(oxo)phosphanium;1-heptyl-2,4,5-triphenylimidazole
CID 70277555
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 122218800
(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 143793361
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCn1c(-c2ccc3c(c2)c2ccccc2n3CCCCCC)nc(-c2ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)c1-c1ccc(-c2ccc(/C=C(/C#N)C(=O)O)s2)cc1.
What is the InChIKey of (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?
The InChIKey is AWIABUHQZGSMMN-CMRZERMZSA-N. The full InChI is InChI=1S/C55H49N5O4S2/c1-3-5-7-11-29-59-47-14-10-9-13-45(47)46-33-40(23-26-48(46)59)53-58-51(38-19-15-36(16-20-38)49-27-24-43(65-49)31-41(34-56)54(61)62)52(60(53)30-12-8-6-4-2)39-21-17-37(18-22-39)50-28-25-44(66-50)32-42(35-57)55(63)64/h9-10,13-28,31-33H,3-8,11-12,29-30H2,1-2H3,(H,61,62)(H,63,64)/b41-31-,42-32-.
What are the key properties of (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?
(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 has a molecular weight of 908.16 g/mol, XLogP of 14.59, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132838910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).