2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline

C46H34N8O4 — CID 139229467

IUPAC2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline
SMILESCOc1cccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7cccc(OC)c7)c(-c7cccc(OC)c7)n6)nc5c4n3)nc2-c2cccc(OC)c2)c1
InChIInChI=1S/C46H34N8O4/c1-55-33-13-5-9-29(23-33)41-43(31-11-7-15-35(25-31)57-3)51-53-45(49-41)37-21-19-27-17-18-28-20-22-38(48-40(28)39(27)47-37)46-50-42(30-10-6-14-34(24-30)56-2)44(52-54-46)32-12-8-16-36(26-32)58-4/h5-26H,1-4H3
InChIKeyVAVVWNFZYKAMNL-UHFFFAOYSA-N
MW762.83 g/mol
LogP9.19
Rot. Bonds10

About 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline

2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline (PubChem CID 139229467) has the molecular formula C46H34N8O4 and a molecular weight of 762.83 g/mol. Its IUPAC name is 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline
PubChem CID139229467
Molecular FormulaC46H34N8O4
Molecular Weight762.83 g/mol
Exact Mass762.27
IUPAC Name2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline
SMILESCOc1cccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7cccc(OC)c7)c(-c7cccc(OC)c7)n6)nc5c4n3)nc2-c2cccc(OC)c2)c1
InChIInChI=1S/C46H34N8O4/c1-55-33-13-5-9-29(23-33)41-43(31-11-7-15-35(25-31)57-3)51-53-45(49-41)37-21-19-27-17-18-28-20-22-38(48-40(28)39(27)47-37)46-50-42(30-10-6-14-34(24-30)56-2)44(52-54-46)32-12-8-16-36(26-32)58-4/h5-26H,1-4H3
InChIKeyVAVVWNFZYKAMNL-UHFFFAOYSA-N
XLogP9.19
TPSA140.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.83
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline (CID 139229467) is 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline is COc1cccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7cccc(OC)c7)c(-c7cccc(OC)c7)n6)nc5c4n3)nc2-c2cccc(OC)c2)c1.
What is the InChIKey of 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline?
The InChIKey is VAVVWNFZYKAMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N8O4/c1-55-33-13-5-9-29(23-33)41-43(31-11-7-15-35(25-31)57-3)51-53-45(49-41)37-21-19-27-17-18-28-20-22-38(48-40(28)39(27)47-37)46-50-42(30-10-6-14-34(24-30)56-2)44(52-54-46)32-12-8-16-36(26-32)58-4/h5-26H,1-4H3.
What are the key properties of 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline?
2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline has a molecular weight of 762.83 g/mol, XLogP of 9.19, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline is sourced from PubChem (CID 139229467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).