2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate

C45H27ClF10O6 — CID 14453965

IUPAC2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate
SMILESFc1c(F)c(F)c(C2=CC(c3ccccc3)=C3CCCC(/C=C/C=C4\CCCc5c(-c6ccccc6)cc(-c6c(F)c(F)c(F)c(F)c6F)[o+]c54)=C3O2)c(F)c1F.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C45H27F10O2.ClHO4/c46-34-32(35(47)39(51)42(54)38(34)50)30-20-28(22-10-3-1-4-11-22)26-18-8-16-24(44(26)56-30)14-7-15-25-17-9-19-27-29(23-12-5-2-6-13-23)21-31(57-45(25)27)33-36(48)40(52)43(55)41(53)37(33)49;2-1(3,4)5/h1-7,10-15,20-21H,8-9,16-19H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyPNXYWPQBHBALAD-UHFFFAOYSA-M
MW889.14 g/mol
LogP8.77
Rot. Bonds6

About 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate

2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate (PubChem CID 14453965) has the molecular formula C45H27ClF10O6 and a molecular weight of 889.14 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate
PubChem CID14453965
Molecular FormulaC45H27ClF10O6
Molecular Weight889.14 g/mol
Exact Mass888.13
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate
SMILESFc1c(F)c(F)c(C2=CC(c3ccccc3)=C3CCCC(/C=C/C=C4\CCCc5c(-c6ccccc6)cc(-c6c(F)c(F)c(F)c(F)c6F)[o+]c54)=C3O2)c(F)c1F.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C45H27F10O2.ClHO4/c46-34-32(35(47)39(51)42(54)38(34)50)30-20-28(22-10-3-1-4-11-22)26-18-8-16-24(44(26)56-30)14-7-15-25-17-9-19-27-29(23-12-5-2-6-13-23)21-31(57-45(25)27)33-36(48)40(52)43(55)41(53)37(33)49;2-1(3,4)5/h1-7,10-15,20-21H,8-9,16-19H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyPNXYWPQBHBALAD-UHFFFAOYSA-M
XLogP8.77
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.14
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate (CID 14453965) is 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate is Fc1c(F)c(F)c(C2=CC(c3ccccc3)=C3CCCC(/C=C/C=C4\CCCc5c(-c6ccccc6)cc(-c6c(F)c(F)c(F)c(F)c6F)[o+]c54)=C3O2)c(F)c1F.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate?
The InChIKey is PNXYWPQBHBALAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H27F10O2.ClHO4/c46-34-32(35(47)39(51)42(54)38(34)50)30-20-28(22-10-3-1-4-11-22)26-18-8-16-24(44(26)56-30)14-7-15-25-17-9-19-27-29(23-12-5-2-6-13-23)21-31(57-45(25)27)33-36(48)40(52)43(55)41(53)37(33)49;2-1(3,4)5/h1-7,10-15,20-21H,8-9,16-19H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate?
2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate has a molecular weight of 889.14 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate is sourced from PubChem (CID 14453965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).