2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide

C51H39N3O2 — CID 177390541

IUPAC2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide
SMILESCc1cccc2c(-c3cccc(NC(=O)c4cccc(C(=O)Nc5cccc(-c6c7cccc(C)c7cc7c(C)cccc67)c5)n4)c3)c3cccc(C)c3cc12
InChIInChI=1S/C51H39N3O2/c1-30-12-5-20-38-42(30)28-43-31(2)13-6-21-39(43)48(38)34-16-9-18-36(26-34)52-50(55)46-24-11-25-47(54-46)51(56)53-37-19-10-17-35(27-37)49-40-22-7-14-32(3)44(40)29-45-33(4)15-8-23-41(45)49/h5-29H,1-4H3,(H,52,55)(H,53,56)
InChIKeyISGHWQZGRQSFNR-UHFFFAOYSA-N
MW725.89 g/mol
LogP12.77
Rot. Bonds6

About 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide

2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide (PubChem CID 177390541) has the molecular formula C51H39N3O2 and a molecular weight of 725.89 g/mol. Its IUPAC name is 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide
PubChem CID177390541
Molecular FormulaC51H39N3O2
Molecular Weight725.89 g/mol
Exact Mass725.30
IUPAC Name2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide
SMILESCc1cccc2c(-c3cccc(NC(=O)c4cccc(C(=O)Nc5cccc(-c6c7cccc(C)c7cc7c(C)cccc67)c5)n4)c3)c3cccc(C)c3cc12
InChIInChI=1S/C51H39N3O2/c1-30-12-5-20-38-42(30)28-43-31(2)13-6-21-39(43)48(38)34-16-9-18-36(26-34)52-50(55)46-24-11-25-47(54-46)51(56)53-37-19-10-17-35(27-37)49-40-22-7-14-32(3)44(40)29-45-33(4)15-8-23-41(45)49/h5-29H,1-4H3,(H,52,55)(H,53,56)
InChIKeyISGHWQZGRQSFNR-UHFFFAOYSA-N
XLogP12.77
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide (CID 177390541) is 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide is Cc1cccc2c(-c3cccc(NC(=O)c4cccc(C(=O)Nc5cccc(-c6c7cccc(C)c7cc7c(C)cccc67)c5)n4)c3)c3cccc(C)c3cc12.
What is the InChIKey of 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide?
The InChIKey is ISGHWQZGRQSFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3O2/c1-30-12-5-20-38-42(30)28-43-31(2)13-6-21-39(43)48(38)34-16-9-18-36(26-34)52-50(55)46-24-11-25-47(54-46)51(56)53-37-19-10-17-35(27-37)49-40-22-7-14-32(3)44(40)29-45-33(4)15-8-23-41(45)49/h5-29H,1-4H3,(H,52,55)(H,53,56).
What are the key properties of 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide?
2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide has a molecular weight of 725.89 g/mol, XLogP of 12.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[3-(4,5-dimethylanthracen-9-yl)phenyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 177390541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).