8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

C22H17IN2O — CID 2946722

IUPAC8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESO=C1CCCC2=C1C(c1ccccc1I)Nc1ccc3ncccc3c12
InChIInChI=1S/C22H17IN2O/c23-16-8-2-1-5-13(16)22-21-15(6-3-9-19(21)26)20-14-7-4-12-24-17(14)10-11-18(20)25-22/h1-2,4-5,7-8,10-12,22,25H,3,6,9H2
InChIKeyVJMVZPPJMCPPCH-UHFFFAOYSA-N
MW452.30 g/mol
LogP5.51
Rot. Bonds1

About 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (PubChem CID 2946722) has the molecular formula C22H17IN2O and a molecular weight of 452.30 g/mol. Its IUPAC name is 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
PubChem CID2946722
Molecular FormulaC22H17IN2O
Molecular Weight452.30 g/mol
Exact Mass452.04
IUPAC Name8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESO=C1CCCC2=C1C(c1ccccc1I)Nc1ccc3ncccc3c12
InChIInChI=1S/C22H17IN2O/c23-16-8-2-1-5-13(16)22-21-15(6-3-9-19(21)26)20-14-7-4-12-24-17(14)10-11-18(20)25-22/h1-2,4-5,7-8,10-12,22,25H,3,6,9H2
InChIKeyVJMVZPPJMCPPCH-UHFFFAOYSA-N
XLogP5.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2-fluorophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 619380
8-(4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2833824
(8S)-8-(4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 704867
(8R)-8-(2,4-dimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1129925
(8R)-8-(4-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1142176
(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 41249008
(12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 1265552
(8R)-8-(4-hydroxy-3-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1076286
(8R)-8-(3-ethoxy-4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2052566
(5R)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352880
(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352878
8-(2-methoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 2932083

Frequently Asked Questions

What is the IUPAC name of 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (CID 2946722) is 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is O=C1CCCC2=C1C(c1ccccc1I)Nc1ccc3ncccc3c12.
What is the InChIKey of 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The InChIKey is VJMVZPPJMCPPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O/c23-16-8-2-1-5-13(16)22-21-15(6-3-9-19(21)26)20-14-7-4-12-24-17(14)10-11-18(20)25-22/h1-2,4-5,7-8,10-12,22,25H,3,6,9H2.
What are the key properties of 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one has a molecular weight of 452.30 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 2946722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).