4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium

C46H34O2+2 — CID 102031841

IUPAC4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium
SMILESC1=CC(/C(=C(\c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)C2C=CC=C2)c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)C=C1
InChIInChI=1S/C46H34O2/c1-5-17-33(18-6-1)41-29-39(30-42(47-41)34-19-7-2-8-20-34)45(37-25-13-14-26-37)46(38-27-15-16-28-38)40-31-43(35-21-9-3-10-22-35)48-44(32-40)36-23-11-4-12-24-36/h1-32,37-38H/q+2/b46-45+
InChIKeyVEAQTLJGHVFTNP-XVIFHXHVSA-N
MW618.78 g/mol
LogP12.50
Rot. Bonds8

About 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium

4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium (PubChem CID 102031841) has the molecular formula C46H34O2+2 and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium.

Molecular Properties

Compound Name4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium
PubChem CID102031841
Molecular FormulaC46H34O2+2
Molecular Weight618.78 g/mol
Exact Mass618.25
IUPAC Name4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium
SMILESC1=CC(/C(=C(\c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)C2C=CC=C2)c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)C=C1
InChIInChI=1S/C46H34O2/c1-5-17-33(18-6-1)41-29-39(30-42(47-41)34-19-7-2-8-20-34)45(37-25-13-14-26-37)46(38-27-15-16-28-38)40-31-43(35-21-9-3-10-22-35)48-44(32-40)36-23-11-4-12-24-36/h1-32,37-38H/q+2/b46-45+
InChIKeyVEAQTLJGHVFTNP-XVIFHXHVSA-N
XLogP12.50
TPSA22.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

N,2,6-triphenylpyrylium-4-carboxamide
CID 2751530
tetraphenylboranuide;2,4,6-triphenylpyrylium
CID 139713157
4-[(E)-2-[4-(4,6-diphenylpyrylium-2-yl)phenyl]ethenyl]phenol
CID 6033287
magnesium;benzene;2,6-diphenylpyrylium-4-carboxylate;perchlorate
CID 6097243
4-(3-chloropropyl)-2,6-diphenylpyrylium
CID 134911487
2,4-bis(4-fluorophenyl)-6-phenylpyrylium
CID 134911591
4-(2-methoxyethenyl)-2,6-diphenylpyrylium
CID 101194037
2-[2-[4-(4,6-diphenylpyrylium-2-yl)phenyl]ethenyl]phenol
CID 3488310
2-(5-chlorofuran-2-yl)-4,6-diphenylpyrylium perchlorate
CID 134909283
4,6-diphenylpyrylium-2-carboxylic acid
CID 3314101
(NE)-N-[cyclopenta-2,4-dien-1-yl(phenyl)methylidene]hydroxylamine
CID 11987098
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium?
The IUPAC name of 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium (CID 102031841) is 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium.
What is the SMILES notation for 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium?
The canonical SMILES for 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium is C1=CC(/C(=C(\c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)C2C=CC=C2)c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)C=C1.
What is the InChIKey of 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium?
The InChIKey is VEAQTLJGHVFTNP-XVIFHXHVSA-N. The full InChI is InChI=1S/C46H34O2/c1-5-17-33(18-6-1)41-29-39(30-42(47-41)34-19-7-2-8-20-34)45(37-25-13-14-26-37)46(38-27-15-16-28-38)40-31-43(35-21-9-3-10-22-35)48-44(32-40)36-23-11-4-12-24-36/h1-32,37-38H/q+2/b46-45+.
What are the key properties of 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium?
4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium has a molecular weight of 618.78 g/mol, XLogP of 12.50, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-(2,6-diphenylpyrylium-4-yl)ethenyl]-2,6-diphenylpyrylium is sourced from PubChem (CID 102031841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).