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

C45H27F10O2+ — CID 15962293

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
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
InChIInChI=1S/C45H27F10O2/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/h1-7,10-15,20-21H,8-9,16-19H2/q+1
InChIKeyPQERRVFNSCYFFY-UHFFFAOYSA-N
MW789.69 g/mol
LogP13.52
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

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 (PubChem CID 15962293) has the molecular formula C45H27F10O2+ and a molecular weight of 789.69 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.

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
PubChem CID15962293
Molecular FormulaC45H27F10O2+
Molecular Weight789.69 g/mol
Exact Mass789.18
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
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
InChIInChI=1S/C45H27F10O2/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/h1-7,10-15,20-21H,8-9,16-19H2/q+1
InChIKeyPQERRVFNSCYFFY-UHFFFAOYSA-N
XLogP13.52
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.69
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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?
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 (CID 15962293) 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.
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?
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 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.
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?
The InChIKey is PQERRVFNSCYFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27F10O2/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/h1-7,10-15,20-21H,8-9,16-19H2/q+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?
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 has a molecular weight of 789.69 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 15962293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).