hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol

C122H84Br6N12O25 — CID 154925589

IUPAChexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol
SMILESCCO.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/6C20H13BrN2O4.C2H6O/c6*1-25-14-7-6-10(21)8-12(14)16-13(9-22)19(23)27-18-11-4-2-3-5-15(11)26-20(24)17(16)18;1-2-3/h6*2-8,16H,23H2,1H3;3H,2H2,1H3
InChIKeyUSYLWWZHXNUNIO-UHFFFAOYSA-N
MW2597.50 g/mol
LogP22.69
Rot. Bonds12

About hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol

hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol (PubChem CID 154925589) has the molecular formula C122H84Br6N12O25 and a molecular weight of 2597.50 g/mol. Its IUPAC name is hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol.

Molecular Properties

Compound Namehexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol
PubChem CID154925589
Molecular FormulaC122H84Br6N12O25
Molecular Weight2597.50 g/mol
Exact Mass2590.08
IUPAC Namehexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol
SMILESCCO.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/6C20H13BrN2O4.C2H6O/c6*1-25-14-7-6-10(21)8-12(14)16-13(9-22)19(23)27-18-11-4-2-3-5-15(11)26-20(24)17(16)18;1-2-3/h6*2-8,16H,23H2,1H3;3H,2H2,1H3
InChIKeyUSYLWWZHXNUNIO-UHFFFAOYSA-N
XLogP22.69
TPSA611.11 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds12
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002597.50
LogP ≤ 522.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40543859
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1391170
(4R)-2-amino-4-(3-methoxy-4-pentoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40795980
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 4042475
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
(4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1286399
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057

Frequently Asked Questions

What is the IUPAC name of hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol?
The IUPAC name of hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol (CID 154925589) is hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol.
What is the SMILES notation for hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol?
The canonical SMILES for hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol is CCO.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.
What is the InChIKey of hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol?
The InChIKey is USYLWWZHXNUNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/6C20H13BrN2O4.C2H6O/c6*1-25-14-7-6-10(21)8-12(14)16-13(9-22)19(23)27-18-11-4-2-3-5-15(11)26-20(24)17(16)18;1-2-3/h6*2-8,16H,23H2,1H3;3H,2H2,1H3.
What are the key properties of hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol?
hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol has a molecular weight of 2597.50 g/mol, XLogP of 22.69, 12 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol is sourced from PubChem (CID 154925589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).