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

C47H29ClF10O6 — CID 14453967

IUPAC2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate
SMILESFc1c(F)c(F)c(C2=CC(c3ccccc3)=C3CCCC(/C=C/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/C47H29F10O2.ClHO4/c48-36-34(37(49)41(53)44(56)40(36)52)32-22-30(24-12-4-1-5-13-24)28-20-10-18-26(46(28)58-32)16-8-3-9-17-27-19-11-21-29-31(25-14-6-2-7-15-25)23-33(59-47(27)29)35-38(50)42(54)45(57)43(55)39(35)51;2-1(3,4)5/h1-9,12-17,22-23H,10-11,18-21H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyOESIWAQELQIAOF-UHFFFAOYSA-M
MW915.18 g/mol
LogP9.32
Rot. Bonds7

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

2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate (PubChem CID 14453967) has the molecular formula C47H29ClF10O6 and a molecular weight of 915.18 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate
PubChem CID14453967
Molecular FormulaC47H29ClF10O6
Molecular Weight915.18 g/mol
Exact Mass914.15
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate
SMILESFc1c(F)c(F)c(C2=CC(c3ccccc3)=C3CCCC(/C=C/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/C47H29F10O2.ClHO4/c48-36-34(37(49)41(53)44(56)40(36)52)32-22-30(24-12-4-1-5-13-24)28-20-10-18-26(46(28)58-32)16-8-3-9-17-27-19-11-21-29-31(25-14-6-2-7-15-25)23-33(59-47(27)29)35-38(50)42(54)45(57)43(55)39(35)51;2-1(3,4)5/h1-9,12-17,22-23H,10-11,18-21H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyOESIWAQELQIAOF-UHFFFAOYSA-M
XLogP9.32
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.18
LogP ≤ 59.32
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate (CID 14453967) is 2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate is Fc1c(F)c(F)c(C2=CC(c3ccccc3)=C3CCCC(/C=C/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-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate?
The InChIKey is OESIWAQELQIAOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H29F10O2.ClHO4/c48-36-34(37(49)41(53)44(56)40(36)52)32-22-30(24-12-4-1-5-13-24)28-20-10-18-26(46(28)58-32)16-8-3-9-17-27-19-11-21-29-31(25-14-6-2-7-15-25)23-33(59-47(27)29)35-38(50)42(54)45(57)43(55)39(35)51;2-1(3,4)5/h1-9,12-17,22-23H,10-11,18-21H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate?
2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate has a molecular weight of 915.18 g/mol, XLogP of 9.32, 7 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-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate is sourced from PubChem (CID 14453967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).