2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one

C50H40N10O2 — CID 123828212

IUPAC2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1ccc2ccc3ccc(CCCc4ccc5c(Oc6ccnc(-c7cccc(CCCc8cccc(-c9nccc(=O)[nH]9)n8)n7)n6)cc6ccc(C)nc6c5n4)nc3c2n1
InChIInChI=1S/C50H40N10O2/c1-30-15-17-32-19-20-33-21-22-37(57-46(33)45(32)53-30)9-4-10-38-23-24-39-42(29-34-18-16-31(2)54-47(34)48(39)58-38)62-44-26-28-52-50(60-44)41-14-6-12-36(56-41)8-3-7-35-11-5-13-40(55-35)49-51-27-25-43(61)59-49/h5-6,11-29H,3-4,7-10H2,1-2H3,(H,51,59,61)
InChIKeyKWKDJIYDLZAVGV-UHFFFAOYSA-N
MW812.94 g/mol
LogP9.64
Rot. Bonds12

About 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one

2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 123828212) has the molecular formula C50H40N10O2 and a molecular weight of 812.94 g/mol. Its IUPAC name is 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one
PubChem CID123828212
Molecular FormulaC50H40N10O2
Molecular Weight812.94 g/mol
Exact Mass812.33
IUPAC Name2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1ccc2ccc3ccc(CCCc4ccc5c(Oc6ccnc(-c7cccc(CCCc8cccc(-c9nccc(=O)[nH]9)n8)n7)n6)cc6ccc(C)nc6c5n4)nc3c2n1
InChIInChI=1S/C50H40N10O2/c1-30-15-17-32-19-20-33-21-22-37(57-46(33)45(32)53-30)9-4-10-38-23-24-39-42(29-34-18-16-31(2)54-47(34)48(39)58-38)62-44-26-28-52-50(60-44)41-14-6-12-36(56-41)8-3-7-35-11-5-13-40(55-35)49-51-27-25-43(61)59-49/h5-6,11-29H,3-4,7-10H2,1-2H3,(H,51,59,61)
InChIKeyKWKDJIYDLZAVGV-UHFFFAOYSA-N
XLogP9.64
TPSA158.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.94
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one (CID 123828212) is 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one is Cc1ccc2ccc3ccc(CCCc4ccc5c(Oc6ccnc(-c7cccc(CCCc8cccc(-c9nccc(=O)[nH]9)n8)n7)n6)cc6ccc(C)nc6c5n4)nc3c2n1.
What is the InChIKey of 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one?
The InChIKey is KWKDJIYDLZAVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N10O2/c1-30-15-17-32-19-20-33-21-22-37(57-46(33)45(32)53-30)9-4-10-38-23-24-39-42(29-34-18-16-31(2)54-47(34)48(39)58-38)62-44-26-28-52-50(60-44)41-14-6-12-36(56-41)8-3-7-35-11-5-13-40(55-35)49-51-27-25-43(61)59-49/h5-6,11-29H,3-4,7-10H2,1-2H3,(H,51,59,61).
What are the key properties of 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one?
2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 812.94 g/mol, XLogP of 9.64, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[6-[4-[[9-methyl-2-[3-(9-methyl-1,10-phenanthrolin-2-yl)propyl]-1,10-phenanthrolin-5-yl]oxy]pyrimidin-2-yl]-2-pyridinyl]propyl]-2-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 123828212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).