2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline

C52H40N2 — CID 70909605

IUPAC2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
SMILESCc1ccc(C)c(-c2cc(-c3ccc(-c4ccccc4)cc3)c3ccc4c(-c5ccc(-c6ccccc6)cc5)cc(-c5cc(C)ccc5C)nc4c3n2)c1
InChIInChI=1S/C52H40N2/c1-33-15-17-35(3)45(29-33)49-31-47(41-23-19-39(20-24-41)37-11-7-5-8-12-37)43-27-28-44-48(42-25-21-40(22-26-42)38-13-9-6-10-14-38)32-50(54-52(44)51(43)53-49)46-30-34(2)16-18-36(46)4/h5-32H,1-4H3
InChIKeyLULFSTBXOAPBIU-UHFFFAOYSA-N
MW692.91 g/mol
LogP14.02
Rot. Bonds6

About 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline

2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline (PubChem CID 70909605) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
PubChem CID70909605
Molecular FormulaC52H40N2
Molecular Weight692.91 g/mol
Exact Mass692.32
IUPAC Name2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
SMILESCc1ccc(C)c(-c2cc(-c3ccc(-c4ccccc4)cc3)c3ccc4c(-c5ccc(-c6ccccc6)cc5)cc(-c5cc(C)ccc5C)nc4c3n2)c1
InChIInChI=1S/C52H40N2/c1-33-15-17-35(3)45(29-33)49-31-47(41-23-19-39(20-24-41)37-11-7-5-8-12-37)43-27-28-44-48(42-25-21-40(22-26-42)38-13-9-6-10-14-38)32-50(54-52(44)51(43)53-49)46-30-34(2)16-18-36(46)4/h5-32H,1-4H3
InChIKeyLULFSTBXOAPBIU-UHFFFAOYSA-N
XLogP14.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 514.02
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

2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
CID 59736414
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 159607022
2,9-bis(2,3-dimethylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,6-dimethylphenyl)-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-2,9-bis(2,3,4-trimethylphenyl)-1,10-phenanthroline
CID 159094402
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
2-(6-methylnaphthalen-2-yl)-4,7-diphenyl-1,10-phenanthroline
CID 58813339
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
3,6-dimethyl-1-phenylnaphthalene
CID 123256332
7-methyl-2-(4-methylphenyl)-4-phenylquinoline
CID 154716816

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline (CID 70909605) is 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline is Cc1ccc(C)c(-c2cc(-c3ccc(-c4ccccc4)cc3)c3ccc4c(-c5ccc(-c6ccccc6)cc5)cc(-c5cc(C)ccc5C)nc4c3n2)c1.
What is the InChIKey of 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline?
The InChIKey is LULFSTBXOAPBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2/c1-33-15-17-35(3)45(29-33)49-31-47(41-23-19-39(20-24-41)37-11-7-5-8-12-37)43-27-28-44-48(42-25-21-40(22-26-42)38-13-9-6-10-14-38)32-50(54-52(44)51(43)53-49)46-30-34(2)16-18-36(46)4/h5-32H,1-4H3.
What are the key properties of 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline?
2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline has a molecular weight of 692.91 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 70909605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).