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

C42H36N2 — CID 23405079

IUPAC2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCCc1cccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(CC)c5C)nc4c3n2)c1C
InChIInChI=1S/C42H36N2/c1-5-29-19-13-21-33(27(29)3)39-25-37(31-15-9-7-10-16-31)35-23-24-36-38(32-17-11-8-12-18-32)26-40(44-42(36)41(35)43-39)34-22-14-20-30(6-2)28(34)4/h7-26H,5-6H2,1-4H3
InChIKeyPNOGXNNYBZBVPZ-UHFFFAOYSA-N
MW568.76 g/mol
LogP11.19
Rot. Bonds6

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

2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 23405079) has the molecular formula C42H36N2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID23405079
Molecular FormulaC42H36N2
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCCc1cccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(CC)c5C)nc4c3n2)c1C
InChIInChI=1S/C42H36N2/c1-5-29-19-13-21-33(27(29)3)39-25-37(31-15-9-7-10-16-31)35-23-24-36-38(32-17-11-8-12-18-32)26-40(44-42(36)41(35)43-39)34-22-14-20-30(6-2)28(34)4/h7-26H,5-6H2,1-4H3
InChIKeyPNOGXNNYBZBVPZ-UHFFFAOYSA-N
XLogP11.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 511.19
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

4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline
CID 23405089
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405080
2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
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(1,8-diethylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(1-ethylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(1-methylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline
CID 159610904
2,9-bis(1,8-dimethylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(1-ethylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-2,9-bis(1,8,10-trimethylanthracen-9-yl)-1,10-phenanthroline
CID 160773571
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
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
2-ethyl-4,7-diphenyl-9-propyl-1,10-phenanthroline
CID 142200622
5-(3-ethyl-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole
CID 67608486

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline (CID 23405079) is 2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline is CCc1cccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(CC)c5C)nc4c3n2)c1C.
What is the InChIKey of 2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is PNOGXNNYBZBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2/c1-5-29-19-13-21-33(27(29)3)39-25-37(31-15-9-7-10-16-31)35-23-24-36-38(32-17-11-8-12-18-32)26-40(44-42(36)41(35)43-39)34-22-14-20-30(6-2)28(34)4/h7-26H,5-6H2,1-4H3.
What are the key properties of 2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 568.76 g/mol, XLogP of 11.19, 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-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 23405079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).