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

C47H27N11 — CID 121287276

IUPAC2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1ccc(-c2ncnc(-c3ccc4c(-c5ncnc(-c6ccccc6)n5)cc5cc(-c6ncnc(-c7ccc8ccc9cccnc9c8n7)n6)ccc5c4c3)n2)cc1
InChIInChI=1S/C47H27N11/c1-3-8-30(9-4-1)42-49-25-51-45(56-42)33-16-19-36-37(23-33)35-18-15-32(22-34(35)24-38(36)46-53-26-50-43(57-46)31-10-5-2-6-11-31)44-52-27-54-47(58-44)39-20-17-29-14-13-28-12-7-21-48-40(28)41(29)55-39/h1-27H
InChIKeyITEDPSJKCVJEGQ-UHFFFAOYSA-N
MW745.81 g/mol
LogP9.65
Rot. Bonds6

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

2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (PubChem CID 121287276) has the molecular formula C47H27N11 and a molecular weight of 745.81 g/mol. Its IUPAC name is 2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
PubChem CID121287276
Molecular FormulaC47H27N11
Molecular Weight745.81 g/mol
Exact Mass745.25
IUPAC Name2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1ccc(-c2ncnc(-c3ccc4c(-c5ncnc(-c6ccccc6)n5)cc5cc(-c6ncnc(-c7ccc8ccc9cccnc9c8n7)n6)ccc5c4c3)n2)cc1
InChIInChI=1S/C47H27N11/c1-3-8-30(9-4-1)42-49-25-51-45(56-42)33-16-19-36-37(23-33)35-18-15-32(22-34(35)24-38(36)46-53-26-50-43(57-46)31-10-5-2-6-11-31)44-52-27-54-47(58-44)39-20-17-29-14-13-28-12-7-21-48-40(28)41(29)55-39/h1-27H
InChIKeyITEDPSJKCVJEGQ-UHFFFAOYSA-N
XLogP9.65
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.81
LogP ≤ 59.65
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-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (CID 121287276) is 2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is c1ccc(-c2ncnc(-c3ccc4c(-c5ncnc(-c6ccccc6)n5)cc5cc(-c6ncnc(-c7ccc8ccc9cccnc9c8n7)n6)ccc5c4c3)n2)cc1.
What is the InChIKey of 2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The InChIKey is ITEDPSJKCVJEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N11/c1-3-8-30(9-4-1)42-49-25-51-45(56-42)33-16-19-36-37(23-33)35-18-15-32(22-34(35)24-38(36)46-53-26-50-43(57-46)31-10-5-2-6-11-31)44-52-27-54-47(58-44)39-20-17-29-14-13-28-12-7-21-48-40(28)41(29)55-39/h1-27H.
What are the key properties of 2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline has a molecular weight of 745.81 g/mol, XLogP of 9.65, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6,9-bis(4-phenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 121287276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).