1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate

C43H32N2O2 — CID 101172477

IUPAC1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCc1ccnc(-c2cc(C(=O)OC(Cc3c4ccccc4cc4ccccc34)Cc3c4ccccc4cc4ccccc34)ccn2)c1
InChIInChI=1S/C43H32N2O2/c1-28-18-20-44-41(22-28)42-25-33(19-21-45-42)43(46)47-34(26-39-35-14-6-2-10-29(35)23-30-11-3-7-15-36(30)39)27-40-37-16-8-4-12-31(37)24-32-13-5-9-17-38(32)40/h2-25,34H,26-27H2,1H3
InChIKeyOZCFSIRTPXWPMU-UHFFFAOYSA-N
MW608.74 g/mol
LogP10.08
Rot. Bonds7

About 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate

1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 101172477) has the molecular formula C43H32N2O2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Name1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID101172477
Molecular FormulaC43H32N2O2
Molecular Weight608.74 g/mol
Exact Mass608.25
IUPAC Name1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCc1ccnc(-c2cc(C(=O)OC(Cc3c4ccccc4cc4ccccc34)Cc3c4ccccc4cc4ccccc34)ccn2)c1
InChIInChI=1S/C43H32N2O2/c1-28-18-20-44-41(22-28)42-25-33(19-21-45-42)43(46)47-34(26-39-35-14-6-2-10-29(35)23-30-11-3-7-15-36(30)39)27-40-37-16-8-4-12-31(37)24-32-13-5-9-17-38(32)40/h2-25,34H,26-27H2,1H3
InChIKeyOZCFSIRTPXWPMU-UHFFFAOYSA-N
XLogP10.08
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate (CID 101172477) is 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate is Cc1ccnc(-c2cc(C(=O)OC(Cc3c4ccccc4cc4ccccc34)Cc3c4ccccc4cc4ccccc34)ccn2)c1.
What is the InChIKey of 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is OZCFSIRTPXWPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O2/c1-28-18-20-44-41(22-28)42-25-33(19-21-45-42)43(46)47-34(26-39-35-14-6-2-10-29(35)23-30-11-3-7-15-36(30)39)27-40-37-16-8-4-12-31(37)24-32-13-5-9-17-38(32)40/h2-25,34H,26-27H2,1H3.
What are the key properties of 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate?
1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 608.74 g/mol, XLogP of 10.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 101172477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).