[3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium

C24H17BrNO2+ — CID 102068849

IUPAC[3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium
SMILES[NH2+]=c1oc(-c2ccccc2)cc(-c2ccc(Br)cc2)c1C(=O)c1ccccc1
InChIInChI=1S/C24H16BrNO2/c25-19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)28-24(26)22(20)23(27)18-9-5-2-6-10-18/h1-15,26H/p+1
InChIKeyXCKWPDKEHLLNRC-UHFFFAOYSA-O
MW431.31 g/mol
LogP4.27
Rot. Bonds4

About [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium

[3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium (PubChem CID 102068849) has the molecular formula C24H17BrNO2+ and a molecular weight of 431.31 g/mol. Its IUPAC name is [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium.

Molecular Properties

Compound Name[3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium
PubChem CID102068849
Molecular FormulaC24H17BrNO2+
Molecular Weight431.31 g/mol
Exact Mass430.04
IUPAC Name[3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium
SMILES[NH2+]=c1oc(-c2ccccc2)cc(-c2ccc(Br)cc2)c1C(=O)c1ccccc1
InChIInChI=1S/C24H16BrNO2/c25-19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)28-24(26)22(20)23(27)18-9-5-2-6-10-18/h1-15,26H/p+1
InChIKeyXCKWPDKEHLLNRC-UHFFFAOYSA-O
XLogP4.27
TPSA55.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium?
The IUPAC name of [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium (CID 102068849) is [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium.
What is the SMILES notation for [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium?
The canonical SMILES for [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium is [NH2+]=c1oc(-c2ccccc2)cc(-c2ccc(Br)cc2)c1C(=O)c1ccccc1.
What is the InChIKey of [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium?
The InChIKey is XCKWPDKEHLLNRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H16BrNO2/c25-19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)28-24(26)22(20)23(27)18-9-5-2-6-10-18/h1-15,26H/p+1.
What are the key properties of [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium?
[3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium has a molecular weight of 431.31 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium is sourced from PubChem (CID 102068849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).