[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium

C28H24Br2NO2+ — CID 155556342

IUPAC[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium
SMILESC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1
InChIInChI=1S/C28H24Br2NO2/c1-31(16-17-32)26-13-2-20(3-14-26)4-15-27-18-23(21-5-9-24(29)10-6-21)19-28(33-27)22-7-11-25(30)12-8-22/h2-15,18-19,32H,16-17H2,1H3/q+1/b20-4-,27-15+,31-26+
InChIKeyTUOHHNPVJJNWNE-SRGWSVECSA-N
MW566.31 g/mol
LogP6.68
Rot. Bonds5

About [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium

[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium (PubChem CID 155556342) has the molecular formula C28H24Br2NO2+ and a molecular weight of 566.31 g/mol. Its IUPAC name is [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium
PubChem CID155556342
Molecular FormulaC28H24Br2NO2+
Molecular Weight566.31 g/mol
Exact Mass564.02
IUPAC Name[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium
SMILESC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1
InChIInChI=1S/C28H24Br2NO2/c1-31(16-17-32)26-13-2-20(3-14-26)4-15-27-18-23(21-5-9-24(29)10-6-21)19-28(33-27)22-7-11-25(30)12-8-22/h2-15,18-19,32H,16-17H2,1H3/q+1/b20-4-,27-15+,31-26+
InChIKeyTUOHHNPVJJNWNE-SRGWSVECSA-N
XLogP6.68
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.31
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium?
The IUPAC name of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium (CID 155556342) is [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium is C[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1.
What is the InChIKey of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium?
The InChIKey is TUOHHNPVJJNWNE-SRGWSVECSA-N. The full InChI is InChI=1S/C28H24Br2NO2/c1-31(16-17-32)26-13-2-20(3-14-26)4-15-27-18-23(21-5-9-24(29)10-6-21)19-28(33-27)22-7-11-25(30)12-8-22/h2-15,18-19,32H,16-17H2,1H3/q+1/b20-4-,27-15+,31-26+.
What are the key properties of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium?
[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium has a molecular weight of 566.31 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 155556342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).