3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione

C22H21IN4O2 — CID 14873496

IUPAC3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione
SMILESO=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1CCCCCCI
InChIInChI=1S/C22H21IN4O2/c23-14-8-1-2-9-15-26-21(28)19-20(25-22(26)29)27(16-10-4-3-5-11-16)18-13-7-6-12-17(18)24-19/h3-7,10-13H,1-2,8-9,14-15H2
InChIKeyLYTNPIGHKVFVBD-UHFFFAOYSA-N
MW500.34 g/mol
LogP4.04
Rot. Bonds7

About 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione

3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione (PubChem CID 14873496) has the molecular formula C22H21IN4O2 and a molecular weight of 500.34 g/mol. Its IUPAC name is 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione
PubChem CID14873496
Molecular FormulaC22H21IN4O2
Molecular Weight500.34 g/mol
Exact Mass500.07
IUPAC Name3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione
SMILESO=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1CCCCCCI
InChIInChI=1S/C22H21IN4O2/c23-14-8-1-2-9-15-26-21(28)19-20(25-22(26)29)27(16-10-4-3-5-11-16)18-13-7-6-12-17(18)24-19/h3-7,10-13H,1-2,8-9,14-15H2
InChIKeyLYTNPIGHKVFVBD-UHFFFAOYSA-N
XLogP4.04
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromopropyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 10501753
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid
CID 132540227
[(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid
CID 132519081
3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione
CID 136734332
10-hexyl-3-methylbenzo[g]pteridine-2,4-dione
CID 14430190
3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
CID 7551758
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
3-methyl-10-pyridin-3-ylbenzo[g]pteridine-2,4-dione
CID 15192393
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
3-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinazolin-4-one
CID 121247662
3-amino-1-phenylquinoxalin-2-one
CID 19045865

Frequently Asked Questions

What is the IUPAC name of 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione (CID 14873496) is 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione is O=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1CCCCCCI.
What is the InChIKey of 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione?
The InChIKey is LYTNPIGHKVFVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN4O2/c23-14-8-1-2-9-15-26-21(28)19-20(25-22(26)29)27(16-10-4-3-5-11-16)18-13-7-6-12-17(18)24-19/h3-7,10-13H,1-2,8-9,14-15H2.
What are the key properties of 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione?
3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione has a molecular weight of 500.34 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 14873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).