2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide

C32H30N4O2 — CID 102232157

IUPAC2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide
SMILESCCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1
InChIInChI=1S/C32H30N4O2/c1-5-35(25-15-7-21(3)8-16-25)31(37)27-19-13-23-11-12-24-14-20-28(34-30(24)29(23)33-27)32(38)36(6-2)26-17-9-22(4)10-18-26/h7-20H,5-6H2,1-4H3
InChIKeyFSGXOTSTBMUIOR-UHFFFAOYSA-N
MW502.62 g/mol
LogP6.73
Rot. Bonds6

About 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 102232157) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID102232157
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide
SMILESCCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1
InChIInChI=1S/C32H30N4O2/c1-5-35(25-15-7-21(3)8-16-25)31(37)27-19-13-23-11-12-24-14-20-28(34-30(24)29(23)33-27)32(38)36(6-2)26-17-9-22(4)10-18-26/h7-20H,5-6H2,1-4H3
InChIKeyFSGXOTSTBMUIOR-UHFFFAOYSA-N
XLogP6.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide (CID 102232157) is 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide is CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1.
What is the InChIKey of 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is FSGXOTSTBMUIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-5-35(25-15-7-21(3)8-16-25)31(37)27-19-13-23-11-12-24-14-20-28(34-30(24)29(23)33-27)32(38)36(6-2)26-17-9-22(4)10-18-26/h7-20H,5-6H2,1-4H3.
What are the key properties of 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide?
2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 502.62 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 102232157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).