(9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate

C26H16N2O6 — CID 70353159

IUPAC(9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(OC(=O)O)nc3c2n1
InChIInChI=1S/C26H16N2O6/c29-25(30)33-21-13-19(15-7-3-1-4-8-15)17-11-12-18-20(16-9-5-2-6-10-16)14-22(34-26(31)32)28-24(18)23(17)27-21/h1-14H,(H,29,30)(H,31,32)
InChIKeyQKQVYRSSOKFSES-UHFFFAOYSA-N
MW452.42 g/mol
LogP6.23
Rot. Bonds4

About (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate

(9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate (PubChem CID 70353159) has the molecular formula C26H16N2O6 and a molecular weight of 452.42 g/mol. Its IUPAC name is (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate
PubChem CID70353159
Molecular FormulaC26H16N2O6
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name(9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(OC(=O)O)nc3c2n1
InChIInChI=1S/C26H16N2O6/c29-25(30)33-21-13-19(15-7-3-1-4-8-15)17-11-12-18-20(16-9-5-2-6-10-16)14-22(34-26(31)32)28-24(18)23(17)27-21/h1-14H,(H,29,30)(H,31,32)
InChIKeyQKQVYRSSOKFSES-UHFFFAOYSA-N
XLogP6.23
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
(5-phenyl-1H-pyrazol-3-yl) hydrogen carbonate
CID 68634601
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate
CID 69027063
[9-(aminomethyl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]methanamine
CID 19783563
9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline
CID 59736527
(4-methoxyquinolin-2-yl) hydrogen carbonate
CID 70267248
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene
CID 177400825
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233

Frequently Asked Questions

What is the IUPAC name of (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate?
The IUPAC name of (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate (CID 70353159) is (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate.
What is the SMILES notation for (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate?
The canonical SMILES for (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate is O=C(O)Oc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(OC(=O)O)nc3c2n1.
What is the InChIKey of (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate?
The InChIKey is QKQVYRSSOKFSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O6/c29-25(30)33-21-13-19(15-7-3-1-4-8-15)17-11-12-18-20(16-9-5-2-6-10-16)14-22(34-26(31)32)28-24(18)23(17)27-21/h1-14H,(H,29,30)(H,31,32).
What are the key properties of (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate?
(9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate has a molecular weight of 452.42 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate is sourced from PubChem (CID 70353159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).