4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline

C48H48N2 — CID 23405089

IUPAC4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline
SMILESCCc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccc(CC)c(CC)c5CC)nc4c3n2)c(CC)c1CC
InChIInChI=1S/C48H48N2/c1-7-31-23-25-39(37(11-5)35(31)9-3)45-29-43(33-19-15-13-16-20-33)41-27-28-42-44(34-21-17-14-18-22-34)30-46(50-48(42)47(41)49-45)40-26-24-32(8-2)36(10-4)38(40)12-6/h13-30H,7-12H2,1-6H3
InChIKeyQBRAARBHVZZTQV-UHFFFAOYSA-N
MW652.93 g/mol
LogP12.83
Rot. Bonds10

About 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline

4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline (PubChem CID 23405089) has the molecular formula C48H48N2 and a molecular weight of 652.93 g/mol. Its IUPAC name is 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline
PubChem CID23405089
Molecular FormulaC48H48N2
Molecular Weight652.93 g/mol
Exact Mass652.38
IUPAC Name4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline
SMILESCCc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccc(CC)c(CC)c5CC)nc4c3n2)c(CC)c1CC
InChIInChI=1S/C48H48N2/c1-7-31-23-25-39(37(11-5)35(31)9-3)45-29-43(33-19-15-13-16-20-33)41-27-28-42-44(34-21-17-14-18-22-34)30-46(50-48(42)47(41)49-45)40-26-24-32(8-2)36(10-4)38(40)12-6/h13-30H,7-12H2,1-6H3
InChIKeyQBRAARBHVZZTQV-UHFFFAOYSA-N
XLogP12.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline?
The IUPAC name of 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline (CID 23405089) is 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline is CCc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccc(CC)c(CC)c5CC)nc4c3n2)c(CC)c1CC.
What is the InChIKey of 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline?
The InChIKey is QBRAARBHVZZTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2/c1-7-31-23-25-39(37(11-5)35(31)9-3)45-29-43(33-19-15-13-16-20-33)41-27-28-42-44(34-21-17-14-18-22-34)30-46(50-48(42)47(41)49-45)40-26-24-32(8-2)36(10-4)38(40)12-6/h13-30H,7-12H2,1-6H3.
What are the key properties of 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline?
4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline has a molecular weight of 652.93 g/mol, XLogP of 12.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 23405089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).