(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid

C54H62N2O6S4 — CID 177416596

IUPAC(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCn1c2ccccc2c2cc(-c3cc(CCCCOC)c(-c4cc(CCCCOC)c(-c5cc(CCCCOC)c(-c6cc(CCCCOC)c(/C=C(/C#N)C(=O)O)s6)s5)s4)s3)ccc21
InChIInChI=1S/C54H62N2O6S4/c1-6-56-44-22-8-7-21-42(44)43-29-37(23-24-45(43)56)47-31-38(18-10-14-26-60-3)52(64-47)49-33-40(20-12-16-28-62-5)53(66-49)50-32-39(19-11-15-27-61-4)51(65-50)48-30-36(17-9-13-25-59-2)46(63-48)34-41(35-55)54(57)58/h7-8,21-24,29-34H,6,9-20,25-28H2,1-5H3,(H,57,58)/b41-34-
InChIKeyRLWYTYZWHSGJIG-HSRGEJEPSA-N
MW963.37 g/mol
LogP14.60
Rot. Bonds27

About (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 177416596) has the molecular formula C54H62N2O6S4 and a molecular weight of 963.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID177416596
Molecular FormulaC54H62N2O6S4
Molecular Weight963.37 g/mol
Exact Mass962.35
IUPAC Name(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCn1c2ccccc2c2cc(-c3cc(CCCCOC)c(-c4cc(CCCCOC)c(-c5cc(CCCCOC)c(-c6cc(CCCCOC)c(/C=C(/C#N)C(=O)O)s6)s5)s4)s3)ccc21
InChIInChI=1S/C54H62N2O6S4/c1-6-56-44-22-8-7-21-42(44)43-29-37(23-24-45(43)56)47-31-38(18-10-14-26-60-3)52(64-47)49-33-40(20-12-16-28-62-5)53(66-49)50-32-39(19-11-15-27-61-4)51(65-50)48-30-36(17-9-13-25-59-2)46(63-48)34-41(35-55)54(57)58/h7-8,21-24,29-34H,6,9-20,25-28H2,1-5H3,(H,57,58)/b41-34-
InChIKeyRLWYTYZWHSGJIG-HSRGEJEPSA-N
XLogP14.60
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.37
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
(Z)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123436309
(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]prop-2-enoic acid;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-(29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl)butanoate;2-thiophen-2-yl-5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 161492106
2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid
CID 159550519
2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid
CID 161118018
(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102431139
(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 160615406
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
(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid
CID 118530785
9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 59403655
2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid
CID 158367408
(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 (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid (CID 177416596) is (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid is CCn1c2ccccc2c2cc(-c3cc(CCCCOC)c(-c4cc(CCCCOC)c(-c5cc(CCCCOC)c(-c6cc(CCCCOC)c(/C=C(/C#N)C(=O)O)s6)s5)s4)s3)ccc21.
What is the InChIKey of (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is RLWYTYZWHSGJIG-HSRGEJEPSA-N. The full InChI is InChI=1S/C54H62N2O6S4/c1-6-56-44-22-8-7-21-42(44)43-29-37(23-24-45(43)56)47-31-38(18-10-14-26-60-3)52(64-47)49-33-40(20-12-16-28-62-5)53(66-49)50-32-39(19-11-15-27-61-4)51(65-50)48-30-36(17-9-13-25-59-2)46(63-48)34-41(35-55)54(57)58/h7-8,21-24,29-34H,6,9-20,25-28H2,1-5H3,(H,57,58)/b41-34-.
What are the key properties of (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 963.37 g/mol, XLogP of 14.60, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 177416596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).