4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate

C38H29ClO6 — CID 74042276

IUPAC4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
SMILESCC(=CC=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C38H29O2.ClHO4/c1-28(34-26-37(32-18-10-4-11-19-32)40-38(27-34)33-20-12-5-13-21-33)22-23-29-24-35(30-14-6-2-7-15-30)39-36(25-29)31-16-8-3-9-17-31;2-1(3,4)5/h2-27H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDIAABJHPLDRSBD-UHFFFAOYSA-M
MW617.10 g/mol
LogP5.58
Rot. Bonds6

About 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate

4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate (PubChem CID 74042276) has the molecular formula C38H29ClO6 and a molecular weight of 617.10 g/mol. Its IUPAC name is 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate.

Molecular Properties

Compound Name4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
PubChem CID74042276
Molecular FormulaC38H29ClO6
Molecular Weight617.10 g/mol
Exact Mass616.17
IUPAC Name4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
SMILESCC(=CC=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C38H29O2.ClHO4/c1-28(34-26-37(32-18-10-4-11-19-32)40-38(27-34)33-20-12-5-13-21-33)22-23-29-24-35(30-14-6-2-7-15-30)39-36(25-29)31-16-8-3-9-17-31;2-1(3,4)5/h2-27H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDIAABJHPLDRSBD-UHFFFAOYSA-M
XLogP5.58
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate?
The IUPAC name of 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate (CID 74042276) is 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate.
What is the SMILES notation for 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate?
The canonical SMILES for 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate is CC(=CC=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate?
The InChIKey is DIAABJHPLDRSBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H29O2.ClHO4/c1-28(34-26-37(32-18-10-4-11-19-32)40-38(27-34)33-20-12-5-13-21-33)22-23-29-24-35(30-14-6-2-7-15-30)39-36(25-29)31-16-8-3-9-17-31;2-1(3,4)5/h2-27H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate?
4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate has a molecular weight of 617.10 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate is sourced from PubChem (CID 74042276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).