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

C51H31N7 — CID 137484378

IUPAC3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cnc6c(ccc7cccnc76)c5)c4)nc(-c4cccc(-c5cnc6c(ccc7cccnc76)c5)c4)n3)cc2)cc1
InChIInChI=1S/C51H31N7/c1-2-8-32(9-3-1)33-16-20-36(21-17-33)49-56-50(41-12-4-10-37(26-41)43-28-39-22-18-34-14-6-24-52-45(34)47(39)54-30-43)58-51(57-49)42-13-5-11-38(27-42)44-29-40-23-19-35-15-7-25-53-46(35)48(40)55-31-44/h1-31H
InChIKeyWZBUAPWTEIRQAY-UHFFFAOYSA-N
MW741.86 g/mol
LogP12.07
Rot. Bonds6

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

3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484378) has the molecular formula C51H31N7 and a molecular weight of 741.86 g/mol. Its IUPAC name is 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484378
Molecular FormulaC51H31N7
Molecular Weight741.86 g/mol
Exact Mass741.26
IUPAC Name3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cnc6c(ccc7cccnc76)c5)c4)nc(-c4cccc(-c5cnc6c(ccc7cccnc76)c5)c4)n3)cc2)cc1
InChIInChI=1S/C51H31N7/c1-2-8-32(9-3-1)33-16-20-36(21-17-33)49-56-50(41-12-4-10-37(26-41)43-28-39-22-18-34-14-6-24-52-45(34)47(39)54-30-43)58-51(57-49)42-13-5-11-38(27-42)44-29-40-23-19-35-15-7-25-53-46(35)48(40)55-31-44/h1-31H
InChIKeyWZBUAPWTEIRQAY-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 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484378) is 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cnc6c(ccc7cccnc76)c5)c4)nc(-c4cccc(-c5cnc6c(ccc7cccnc76)c5)c4)n3)cc2)cc1.
What is the InChIKey of 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is WZBUAPWTEIRQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7/c1-2-8-32(9-3-1)33-16-20-36(21-17-33)49-56-50(41-12-4-10-37(26-41)43-28-39-22-18-34-14-6-24-52-45(34)47(39)54-30-43)58-51(57-49)42-13-5-11-38(27-42)44-29-40-23-19-35-15-7-25-53-46(35)48(40)55-31-44/h1-31H.
What are the key properties of 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 3-[3-[4-[3-(1,10-phenanthrolin-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).