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

C51H31N7 — CID 137484375

IUPAC2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H31N7/c1-2-6-32(7-3-1)33-10-20-40(21-11-33)49-56-50(41-22-12-34(13-23-41)43-28-26-38-18-16-36-8-4-30-52-45(36)47(38)54-43)58-51(57-49)42-24-14-35(15-25-42)44-29-27-39-19-17-37-9-5-31-53-46(37)48(39)55-44/h1-31H
InChIKeyOPBJVPNYMOYYDU-UHFFFAOYSA-N
MW741.86 g/mol
LogP12.07
Rot. Bonds6

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

2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484375) has the molecular formula C51H31N7 and a molecular weight of 741.86 g/mol. Its IUPAC name is 2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484375
Molecular FormulaC51H31N7
Molecular Weight741.86 g/mol
Exact Mass741.26
IUPAC Name2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H31N7/c1-2-6-32(7-3-1)33-10-20-40(21-11-33)49-56-50(41-22-12-34(13-23-41)43-28-26-38-18-16-36-8-4-30-52-45(36)47(38)54-43)58-51(57-49)42-24-14-35(15-25-42)44-29-27-39-19-17-37-9-5-31-53-46(37)48(39)55-44/h1-31H
InChIKeyOPBJVPNYMOYYDU-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-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484375) is 2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is OPBJVPNYMOYYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7/c1-2-6-32(7-3-1)33-10-20-40(21-11-33)49-56-50(41-22-12-34(13-23-41)43-28-26-38-18-16-36-8-4-30-52-45(36)47(38)54-43)58-51(57-49)42-24-14-35(15-25-42)44-29-27-39-19-17-37-9-5-31-53-46(37)48(39)55-44/h1-31H.
What are the key properties of 2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
2-[4-[4-[4-(1,10-phenanthrolin-2-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 2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).