8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate

C55H45BF4O2 — CID 71310189

IUPAC8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate
SMILESC1=C(c2ccccc2)OC2=C(/C=C3\CCC(/C=C4\CCCc5c(-c6ccccc6)cc(-c6ccccc6)[o+]c54)=C3c3ccccc3)CCCC2=C1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C55H45O2.BF4/c1-6-18-38(19-7-1)49-36-51(40-22-10-3-11-23-40)56-54-45(28-16-30-47(49)54)34-43-32-33-44(53(43)42-26-14-5-15-27-42)35-46-29-17-31-48-50(39-20-8-2-9-21-39)37-52(57-55(46)48)41-24-12-4-13-25-41;2-1(3,4)5/h1-15,18-27,34-37H,16-17,28-33H2;/q+1;-1
InChIKeyOWLDQWKWQQFKHT-UHFFFAOYSA-N
MW824.77 g/mol
LogP16.05
Rot. Bonds7

About 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate

8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate (PubChem CID 71310189) has the molecular formula C55H45BF4O2 and a molecular weight of 824.77 g/mol. Its IUPAC name is 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate.

Molecular Properties

Compound Name8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate
PubChem CID71310189
Molecular FormulaC55H45BF4O2
Molecular Weight824.77 g/mol
Exact Mass824.34
IUPAC Name8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate
SMILESC1=C(c2ccccc2)OC2=C(/C=C3\CCC(/C=C4\CCCc5c(-c6ccccc6)cc(-c6ccccc6)[o+]c54)=C3c3ccccc3)CCCC2=C1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C55H45O2.BF4/c1-6-18-38(19-7-1)49-36-51(40-22-10-3-11-23-40)56-54-45(28-16-30-47(49)54)34-43-32-33-44(53(43)42-26-14-5-15-27-42)35-46-29-17-31-48-50(39-20-8-2-9-21-39)37-52(57-55(46)48)41-24-12-4-13-25-41;2-1(3,4)5/h1-15,18-27,34-37H,16-17,28-33H2;/q+1;-1
InChIKeyOWLDQWKWQQFKHT-UHFFFAOYSA-N
XLogP16.05
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.77
LogP ≤ 516.05
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': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate?
The IUPAC name of 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate (CID 71310189) is 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate.
What is the SMILES notation for 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate?
The canonical SMILES for 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate is C1=C(c2ccccc2)OC2=C(/C=C3\CCC(/C=C4\CCCc5c(-c6ccccc6)cc(-c6ccccc6)[o+]c54)=C3c3ccccc3)CCCC2=C1c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate?
The InChIKey is OWLDQWKWQQFKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45O2.BF4/c1-6-18-38(19-7-1)49-36-51(40-22-10-3-11-23-40)56-54-45(28-16-30-47(49)54)34-43-32-33-44(53(43)42-26-14-5-15-27-42)35-46-29-17-31-48-50(39-20-8-2-9-21-39)37-52(57-55(46)48)41-24-12-4-13-25-41;2-1(3,4)5/h1-15,18-27,34-37H,16-17,28-33H2;/q+1;-1.
What are the key properties of 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate?
8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate has a molecular weight of 824.77 g/mol, XLogP of 16.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-[3-[(E)-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclopent-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate is sourced from PubChem (CID 71310189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).