(Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile

C40H24F10N4 — CID 142658511

IUPAC(Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
SMILESCN(C)c1ccc(-c2cc(/C=C(/C#N)c3c(F)c(F)c(F)c(F)c3F)c(-c3ccc(N(C)C)cc3)cc2/C=C(\C#N)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C40H24F10N4/c1-53(2)25-9-5-19(6-10-25)27-15-22(14-24(18-52)30-33(43)37(47)40(50)38(48)34(30)44)28(20-7-11-26(12-8-20)54(3)4)16-21(27)13-23(17-51)29-31(41)35(45)39(49)36(46)32(29)42/h5-16H,1-4H3/b23-13-,24-14+
InChIKeyMLPGMUYEKORBFH-NQGGHMMCSA-N
MW750.64 g/mol
LogP10.67
Rot. Bonds8

About (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile

(Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile (PubChem CID 142658511) has the molecular formula C40H24F10N4 and a molecular weight of 750.64 g/mol. Its IUPAC name is (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
PubChem CID142658511
Molecular FormulaC40H24F10N4
Molecular Weight750.64 g/mol
Exact Mass750.18
IUPAC Name(Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
SMILESCN(C)c1ccc(-c2cc(/C=C(/C#N)c3c(F)c(F)c(F)c(F)c3F)c(-c3ccc(N(C)C)cc3)cc2/C=C(\C#N)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C40H24F10N4/c1-53(2)25-9-5-19(6-10-25)27-15-22(14-24(18-52)30-33(43)37(47)40(50)38(48)34(30)44)28(20-7-11-26(12-8-20)54(3)4)16-21(27)13-23(17-51)29-31(41)35(45)39(49)36(46)32(29)42/h5-16H,1-4H3/b23-13-,24-14+
InChIKeyMLPGMUYEKORBFH-NQGGHMMCSA-N
XLogP10.67
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.64
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile (CID 142658511) is (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile is CN(C)c1ccc(-c2cc(/C=C(/C#N)c3c(F)c(F)c(F)c(F)c3F)c(-c3ccc(N(C)C)cc3)cc2/C=C(\C#N)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile?
The InChIKey is MLPGMUYEKORBFH-NQGGHMMCSA-N. The full InChI is InChI=1S/C40H24F10N4/c1-53(2)25-9-5-19(6-10-25)27-15-22(14-24(18-52)30-33(43)37(47)40(50)38(48)34(30)44)28(20-7-11-26(12-8-20)54(3)4)16-21(27)13-23(17-51)29-31(41)35(45)39(49)36(46)32(29)42/h5-16H,1-4H3/b23-13-,24-14+.
What are the key properties of (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile?
(Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile has a molecular weight of 750.64 g/mol, XLogP of 10.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(E)-2-cyano-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 142658511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).