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

C44H28N2 — CID 70909440

IUPAC4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)c3ccc4c(-c5ccc6ccccc6c5)cc(-c5ccccc5)nc4c3n2)cc1
InChIInChI=1S/C44H28N2/c1-3-13-31(14-4-1)41-27-39(35-21-19-29-11-7-9-17-33(29)25-35)37-23-24-38-40(36-22-20-30-12-8-10-18-34(30)26-36)28-42(32-15-5-2-6-16-32)46-44(38)43(37)45-41/h1-28H
InChIKeyURVFCAQUDHEFSE-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.76
Rot. Bonds4

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

4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline (PubChem CID 70909440) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
PubChem CID70909440
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)c3ccc4c(-c5ccc6ccccc6c5)cc(-c5ccccc5)nc4c3n2)cc1
InChIInChI=1S/C44H28N2/c1-3-13-31(14-4-1)41-27-39(35-21-19-29-11-7-9-17-33(29)25-35)37-23-24-38-40(36-22-20-30-12-8-10-18-34(30)26-36)28-42(32-15-5-2-6-16-32)46-44(38)43(37)45-41/h1-28H
InChIKeyURVFCAQUDHEFSE-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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Related Compounds

2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-4,6-dinaphthalen-2-ylbenzo[h]quinoline;2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-4,6-dinaphthalen-2-ylbenzo[h]quinoline
CID 158566258
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745
2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 58401132
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398
2-phenyl-4-[3-phenyl-5-[3-phenyl-5-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]phenyl]-1,10-phenanthroline
CID 167110208
4-phenyl-2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168213
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 68745888
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline
CID 70909553

Frequently Asked Questions

What is the IUPAC name of 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline?
The IUPAC name of 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline (CID 70909440) is 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline?
The canonical SMILES for 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc4ccccc4c3)c3ccc4c(-c5ccc6ccccc6c5)cc(-c5ccccc5)nc4c3n2)cc1.
What is the InChIKey of 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline?
The InChIKey is URVFCAQUDHEFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-3-13-31(14-4-1)41-27-39(35-21-19-29-11-7-9-17-33(29)25-35)37-23-24-38-40(36-22-20-30-12-8-10-18-34(30)26-36)28-42(32-15-5-2-6-16-32)46-44(38)43(37)45-41/h1-28H.
What are the key properties of 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline?
4,7-dinaphthalen-2-yl-2,9-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 4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 70909440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).