2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline

C51H31N7 — CID 121384789

IUPAC2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C51H31N7/c1-3-10-36(11-4-1)49-56-50(37-12-5-2-6-13-37)58-51(57-49)42-30-40(29-41(31-42)44-25-23-35-21-19-33-17-9-27-53-46(33)48(35)55-44)38-14-7-15-39(28-38)43-24-22-34-20-18-32-16-8-26-52-45(32)47(34)54-43/h1-31H
InChIKeyLFELLAANGDVALV-UHFFFAOYSA-N
MW741.86 g/mol
LogP12.07
Rot. Bonds6

About 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 121384789) has the molecular formula C51H31N7 and a molecular weight of 741.86 g/mol. Its IUPAC name is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
PubChem CID121384789
Molecular FormulaC51H31N7
Molecular Weight741.86 g/mol
Exact Mass741.26
IUPAC Name2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C51H31N7/c1-3-10-36(11-4-1)49-56-50(37-12-5-2-6-13-37)58-51(57-49)42-30-40(29-41(31-42)44-25-23-35-21-19-33-17-9-27-53-46(33)48(35)55-44)38-14-7-15-39(28-38)43-24-22-34-20-18-32-16-8-26-52-45(32)47(34)54-43/h1-31H
InChIKeyLFELLAANGDVALV-UHFFFAOYSA-N
XLogP12.07
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline (CID 121384789) is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1.
What is the InChIKey of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is LFELLAANGDVALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7/c1-3-10-36(11-4-1)49-56-50(37-12-5-2-6-13-37)58-51(57-49)42-30-40(29-41(31-42)44-25-23-35-21-19-33-17-9-27-53-46(33)48(35)55-44)38-14-7-15-39(28-38)43-24-22-34-20-18-32-16-8-26-52-45(32)47(34)54-43/h1-31H.
What are the key properties of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 741.86 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121384789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).