2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline

C48H44N2 — CID 22972033

IUPAC2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccccc3C3CCCCC3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4C4CCCCC4)nc23)cc1
InChIInChI=1S/C48H44N2/c1-5-17-33(18-6-1)37-25-13-15-27-39(37)45-31-43(35-21-9-3-10-22-35)41-29-30-42-44(36-23-11-4-12-24-36)32-46(50-48(42)47(41)49-45)40-28-16-14-26-38(40)34-19-7-2-8-20-34/h3-4,9-16,21-34H,1-2,5-8,17-20H2
InChIKeyFPKQFSWEVOFBOM-UHFFFAOYSA-N
MW648.89 g/mol
LogP13.55
Rot. Bonds6

About 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline

2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 22972033) has the molecular formula C48H44N2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID22972033
Molecular FormulaC48H44N2
Molecular Weight648.89 g/mol
Exact Mass648.35
IUPAC Name2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccccc3C3CCCCC3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4C4CCCCC4)nc23)cc1
InChIInChI=1S/C48H44N2/c1-5-17-33(18-6-1)37-25-13-15-27-39(37)45-31-43(35-21-9-3-10-22-35)41-29-30-42-44(36-23-11-4-12-24-36)32-46(50-48(42)47(41)49-45)40-28-16-14-26-38(40)34-19-7-2-8-20-34/h3-4,9-16,21-34H,1-2,5-8,17-20H2
InChIKeyFPKQFSWEVOFBOM-UHFFFAOYSA-N
XLogP13.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline (CID 22972033) is 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccccc3C3CCCCC3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4C4CCCCC4)nc23)cc1.
What is the InChIKey of 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is FPKQFSWEVOFBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2/c1-5-17-33(18-6-1)37-25-13-15-27-39(37)45-31-43(35-21-9-3-10-22-35)41-29-30-42-44(36-23-11-4-12-24-36)32-46(50-48(42)47(41)49-45)40-28-16-14-26-38(40)34-19-7-2-8-20-34/h3-4,9-16,21-34H,1-2,5-8,17-20H2.
What are the key properties of 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 648.89 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 22972033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).