4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate

C34H25ClO7 — CID 173460835

IUPAC4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate
SMILESCOc1ccc(C(=CC2=CC(=Cc3cc[o+]c4ccccc34)c3ccccc3O2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H25O3.ClHO4/c1-35-28-17-15-25(16-18-28)32(24-9-3-2-4-10-24)23-29-22-27(31-12-6-8-14-34(31)37-29)21-26-19-20-36-33-13-7-5-11-30(26)33;2-1(3,4)5/h2-23H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNMDZFGHZUZBFRZ-UHFFFAOYSA-M
MW581.02 g/mol
LogP3.92
Rot. Bonds5

About 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate

4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate (PubChem CID 173460835) has the molecular formula C34H25ClO7 and a molecular weight of 581.02 g/mol. Its IUPAC name is 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate.

Molecular Properties

Compound Name4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate
PubChem CID173460835
Molecular FormulaC34H25ClO7
Molecular Weight581.02 g/mol
Exact Mass580.13
IUPAC Name4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate
SMILESCOc1ccc(C(=CC2=CC(=Cc3cc[o+]c4ccccc34)c3ccccc3O2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H25O3.ClHO4/c1-35-28-17-15-25(16-18-28)32(24-9-3-2-4-10-24)23-29-22-27(31-12-6-8-14-34(31)37-29)21-26-19-20-36-33-13-7-5-11-30(26)33;2-1(3,4)5/h2-23H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNMDZFGHZUZBFRZ-UHFFFAOYSA-M
XLogP3.92
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.02
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate?
The IUPAC name of 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate (CID 173460835) is 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate.
What is the SMILES notation for 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate?
The canonical SMILES for 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate is COc1ccc(C(=CC2=CC(=Cc3cc[o+]c4ccccc34)c3ccccc3O2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate?
The InChIKey is NMDZFGHZUZBFRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H25O3.ClHO4/c1-35-28-17-15-25(16-18-28)32(24-9-3-2-4-10-24)23-29-22-27(31-12-6-8-14-34(31)37-29)21-26-19-20-36-33-13-7-5-11-30(26)33;2-1(3,4)5/h2-23H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate?
4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate has a molecular weight of 581.02 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate is sourced from PubChem (CID 173460835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).