2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline

C42H36N2 — CID 23405085

IUPAC2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCCc1ccc(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(CC)ccc5C)nc4c3n2)c1
InChIInChI=1S/C42H36N2/c1-5-29-19-17-27(3)35(23-29)39-25-37(31-13-9-7-10-14-31)33-21-22-34-38(32-15-11-8-12-16-32)26-40(44-42(34)41(33)43-39)36-24-30(6-2)20-18-28(36)4/h7-26H,5-6H2,1-4H3
InChIKeyPFKXODMBRRFJRU-UHFFFAOYSA-N
MW568.76 g/mol
LogP11.19
Rot. Bonds6

About 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline

2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 23405085) has the molecular formula C42H36N2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID23405085
Molecular FormulaC42H36N2
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCCc1ccc(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(CC)ccc5C)nc4c3n2)c1
InChIInChI=1S/C42H36N2/c1-5-29-19-17-27(3)35(23-29)39-25-37(31-13-9-7-10-14-31)33-21-22-34-38(32-15-11-8-12-16-32)26-40(44-42(34)41(33)43-39)36-24-30(6-2)20-18-28(36)4/h7-26H,5-6H2,1-4H3
InChIKeyPFKXODMBRRFJRU-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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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline (CID 23405085) is 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline is CCc1ccc(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(CC)ccc5C)nc4c3n2)c1.
What is the InChIKey of 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is PFKXODMBRRFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2/c1-5-29-19-17-27(3)35(23-29)39-25-37(31-13-9-7-10-14-31)33-21-22-34-38(32-15-11-8-12-16-32)26-40(44-42(34)41(33)43-39)36-24-30(6-2)20-18-28(36)4/h7-26H,5-6H2,1-4H3.
What are the key properties of 2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(5-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(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 23405085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).