2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline

C31H19N3 — CID 118885832

IUPAC2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESc1ccc2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)nccc2c1
InChIInChI=1S/C31H19N3/c1-2-8-23-20(6-1)17-19-33-31(23)27-15-14-26(24-9-3-4-10-25(24)27)28-16-13-22-12-11-21-7-5-18-32-29(21)30(22)34-28/h1-19H
InChIKeyAMTDDFMOKNHJLM-UHFFFAOYSA-N
MW433.51 g/mol
LogP7.82
Rot. Bonds2

About 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline

2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline (PubChem CID 118885832) has the molecular formula C31H19N3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
PubChem CID118885832
Molecular FormulaC31H19N3
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESc1ccc2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)nccc2c1
InChIInChI=1S/C31H19N3/c1-2-8-23-20(6-1)17-19-33-31(23)27-15-14-26(24-9-3-4-10-25(24)27)28-16-13-22-12-11-21-7-5-18-32-29(21)30(22)34-28/h1-19H
InChIKeyAMTDDFMOKNHJLM-UHFFFAOYSA-N
XLogP7.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline
CID 118861987
2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 145221325
2-(8-ethylquinolin-5-yl)-1,10-phenanthroline
CID 145451181
2-[4-(4-bromophenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 164519373
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827
8-ethoxy-5-isoquinolin-1-ylquinoline
CID 18784017
2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide
CID 164823132
2-[4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145221304
7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
CID 139445698
2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508990
2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509123

Frequently Asked Questions

What is the IUPAC name of 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The IUPAC name of 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline (CID 118885832) is 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline is c1ccc2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)nccc2c1.
What is the InChIKey of 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The InChIKey is AMTDDFMOKNHJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3/c1-2-8-23-20(6-1)17-19-33-31(23)27-15-14-26(24-9-3-4-10-25(24)27)28-16-13-22-12-11-21-7-5-18-32-29(21)30(22)34-28/h1-19H.
What are the key properties of 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline has a molecular weight of 433.51 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 118885832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).