2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline

C40H32N2 — CID 23405080

IUPAC2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCCc1cccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(CC)c5)nc4c3n2)c1
InChIInChI=1S/C40H32N2/c1-3-27-13-11-19-31(23-27)37-25-35(29-15-7-5-8-16-29)33-21-22-34-36(30-17-9-6-10-18-30)26-38(42-40(34)39(33)41-37)32-20-12-14-28(4-2)24-32/h5-26H,3-4H2,1-2H3
InChIKeyRXYZZVKRYHNLFY-UHFFFAOYSA-N
MW540.71 g/mol
LogP10.58
Rot. Bonds6

About 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline

2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 23405080) has the molecular formula C40H32N2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID23405080
Molecular FormulaC40H32N2
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Name2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCCc1cccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(CC)c5)nc4c3n2)c1
InChIInChI=1S/C40H32N2/c1-3-27-13-11-19-31(23-27)37-25-35(29-15-7-5-8-16-29)33-21-22-34-36(30-17-9-6-10-18-30)26-38(42-40(34)39(33)41-37)32-20-12-14-28(4-2)24-32/h5-26H,3-4H2,1-2H3
InChIKeyRXYZZVKRYHNLFY-UHFFFAOYSA-N
XLogP10.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 510.58
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(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405079
6-ethyl-2,4-diphenylquinoline
CID 132522547
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
4-chloro-6-(3-ethylphenyl)-2-phenylpyrimidine
CID 115915027
2-ethyl-4,7-diphenyl-9-propyl-1,10-phenanthroline
CID 142200622
4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline
CID 23405089
2,7,9-triphenyl-4-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]pyrido[3,2-h]quinazoline
CID 58049706
2-(3-ethylphenyl)-4-methylsulfonyl-6-phenylpyridine
CID 15022626
2-(3-butylphenyl)-4-phenylquinoline
CID 141357650

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline (CID 23405080) is 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline is CCc1cccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(CC)c5)nc4c3n2)c1.
What is the InChIKey of 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is RXYZZVKRYHNLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2/c1-3-27-13-11-19-31(23-27)37-25-35(29-15-7-5-8-16-29)33-21-22-34-36(30-17-9-6-10-18-30)26-38(42-40(34)39(33)41-37)32-20-12-14-28(4-2)24-32/h5-26H,3-4H2,1-2H3.
What are the key properties of 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 540.71 g/mol, XLogP of 10.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 23405080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).