2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline

C44H28N2 — CID 53403424

IUPAC2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1
InChIInChI=1S/C44H28N2/c1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36/h1-28H
InChIKeyXESMNQMWRSEIET-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.76
Rot. Bonds4

About 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline

2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline (PubChem CID 53403424) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline
PubChem CID53403424
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1
InChIInChI=1S/C44H28N2/c1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36/h1-28H
InChIKeyXESMNQMWRSEIET-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.76
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 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline (CID 53403424) is 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1.
What is the InChIKey of 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is XESMNQMWRSEIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36/h1-28H.
What are the key properties of 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline?
2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 584.72 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 53403424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).