4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline

C44H28N2 — CID 21030437

IUPAC4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2cc(-c3ccc(-c4ccnc5c4ccc4c(-c6ccc(-c7ccc8ccccc8c7)cc6)ccnc45)cc3)ccc2c1
InChIInChI=1S/C44H28N2/c1-3-7-35-27-37(19-13-29(35)5-1)31-9-15-33(16-10-31)39-23-25-45-43-41(39)21-22-42-40(24-26-46-44(42)43)34-17-11-32(12-18-34)38-20-14-30-6-2-4-8-36(30)28-38/h1-28H
InChIKeyIGHBGEBJCUYQGO-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.76
Rot. Bonds4

About 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline

4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline (PubChem CID 21030437) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
PubChem CID21030437
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2cc(-c3ccc(-c4ccnc5c4ccc4c(-c6ccc(-c7ccc8ccccc8c7)cc6)ccnc45)cc3)ccc2c1
InChIInChI=1S/C44H28N2/c1-3-7-35-27-37(19-13-29(35)5-1)31-9-15-33(16-10-31)39-23-25-45-43-41(39)21-22-42-40(24-26-46-44(42)43)34-17-11-32(12-18-34)38-20-14-30-6-2-4-8-36(30)28-38/h1-28H
InChIKeyIGHBGEBJCUYQGO-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 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline (CID 21030437) is 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline is c1ccc2cc(-c3ccc(-c4ccnc5c4ccc4c(-c6ccc(-c7ccc8ccccc8c7)cc6)ccnc45)cc3)ccc2c1.
What is the InChIKey of 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is IGHBGEBJCUYQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-3-7-35-27-37(19-13-29(35)5-1)31-9-15-33(16-10-31)39-23-25-45-43-41(39)21-22-42-40(24-26-46-44(42)43)34-17-11-32(12-18-34)38-20-14-30-6-2-4-8-36(30)28-38/h1-28H.
What are the key properties of 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline?
4,7-bis(4-naphthalen-2-ylphenyl)-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 4,7-bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 21030437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).