(E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile

C44H34F10N2O2S2 — CID 132936894

IUPAC(E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile
SMILESCCCCCCOc1cc(/C=C(\C#N)c2ccc(-c3c(F)c(F)c(F)c(F)c3F)s2)c(OCCCCCC)cc1/C=C(\C#N)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C44H34F10N2O2S2/c1-3-5-7-9-15-57-27-19-24(18-26(22-56)30-12-14-32(60-30)34-37(47)41(51)44(54)42(52)38(34)48)28(58-16-10-8-6-4-2)20-23(27)17-25(21-55)29-11-13-31(59-29)33-35(45)39(49)43(53)40(50)36(33)46/h11-14,17-20H,3-10,15-16H2,1-2H3/b25-17+,26-18+
InChIKeyFPFFRJYFHYCHIY-RPCRKUJJSA-N
MW876.88 g/mol
LogP14.58
Rot. Bonds18

About (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile

(E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile (PubChem CID 132936894) has the molecular formula C44H34F10N2O2S2 and a molecular weight of 876.88 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile
PubChem CID132936894
Molecular FormulaC44H34F10N2O2S2
Molecular Weight876.88 g/mol
Exact Mass876.19
IUPAC Name(E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile
SMILESCCCCCCOc1cc(/C=C(\C#N)c2ccc(-c3c(F)c(F)c(F)c(F)c3F)s2)c(OCCCCCC)cc1/C=C(\C#N)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C44H34F10N2O2S2/c1-3-5-7-9-15-57-27-19-24(18-26(22-56)30-12-14-32(60-30)34-37(47)41(51)44(54)42(52)38(34)48)28(58-16-10-8-6-4-2)20-23(27)17-25(21-55)29-11-13-31(59-29)33-35(45)39(49)43(53)40(50)36(33)46/h11-14,17-20H,3-10,15-16H2,1-2H3/b25-17+,26-18+
InChIKeyFPFFRJYFHYCHIY-RPCRKUJJSA-N
XLogP14.58
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.88
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile (CID 132936894) is (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile is CCCCCCOc1cc(/C=C(\C#N)c2ccc(-c3c(F)c(F)c(F)c(F)c3F)s2)c(OCCCCCC)cc1/C=C(\C#N)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)s1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile?
The InChIKey is FPFFRJYFHYCHIY-RPCRKUJJSA-N. The full InChI is InChI=1S/C44H34F10N2O2S2/c1-3-5-7-9-15-57-27-19-24(18-26(22-56)30-12-14-32(60-30)34-37(47)41(51)44(54)42(52)38(34)48)28(58-16-10-8-6-4-2)20-23(27)17-25(21-55)29-11-13-31(59-29)33-35(45)39(49)43(53)40(50)36(33)46/h11-14,17-20H,3-10,15-16H2,1-2H3/b25-17+,26-18+.
What are the key properties of (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile?
(E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile has a molecular weight of 876.88 g/mol, XLogP of 14.58, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-cyano-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 132936894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).