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

C51H29N11 — CID 118488719

IUPAC2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1ccc(-c2ncnc(-c3ccc4c(c3)c3ccc(-c5ncnc(-c6ccccc6)n5)cc3c3ccc(-c5ncnc(-c6ccc7ccc8cccnc8c7n6)n5)cc43)n2)cc1
InChIInChI=1S/C51H29N11/c1-3-8-32(9-4-1)46-53-27-55-48(60-46)34-15-19-37-40-24-35(49-56-28-54-47(61-49)33-10-5-2-6-11-33)16-20-38(40)42-26-36(17-21-39(42)41(37)25-34)50-57-29-58-51(62-50)43-22-18-31-14-13-30-12-7-23-52-44(30)45(31)59-43/h1-29H
InChIKeySMUSYXWAZFDUDG-UHFFFAOYSA-N
MW795.87 g/mol
LogP10.80
Rot. Bonds6

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

2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (PubChem CID 118488719) has the molecular formula C51H29N11 and a molecular weight of 795.87 g/mol. Its IUPAC name is 2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
PubChem CID118488719
Molecular FormulaC51H29N11
Molecular Weight795.87 g/mol
Exact Mass795.26
IUPAC Name2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1ccc(-c2ncnc(-c3ccc4c(c3)c3ccc(-c5ncnc(-c6ccccc6)n5)cc3c3ccc(-c5ncnc(-c6ccc7ccc8cccnc8c7n6)n5)cc43)n2)cc1
InChIInChI=1S/C51H29N11/c1-3-8-32(9-4-1)46-53-27-55-48(60-46)34-15-19-37-40-24-35(49-56-28-54-47(61-49)33-10-5-2-6-11-33)16-20-38(40)42-26-36(17-21-39(42)41(37)25-34)50-57-29-58-51(62-50)43-22-18-31-14-13-30-12-7-23-52-44(30)45(31)59-43/h1-29H
InChIKeySMUSYXWAZFDUDG-UHFFFAOYSA-N
XLogP10.80
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.87
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (CID 118488719) is 2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is c1ccc(-c2ncnc(-c3ccc4c(c3)c3ccc(-c5ncnc(-c6ccccc6)n5)cc3c3ccc(-c5ncnc(-c6ccc7ccc8cccnc8c7n6)n5)cc43)n2)cc1.
What is the InChIKey of 2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The InChIKey is SMUSYXWAZFDUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N11/c1-3-8-32(9-4-1)46-53-27-55-48(60-46)34-15-19-37-40-24-35(49-56-28-54-47(61-49)33-10-5-2-6-11-33)16-20-38(40)42-26-36(17-21-39(42)41(37)25-34)50-57-29-58-51(62-50)43-22-18-31-14-13-30-12-7-23-52-44(30)45(31)59-43/h1-29H.
What are the key properties of 2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline has a molecular weight of 795.87 g/mol, XLogP of 10.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6,10-bis(4-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 118488719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).