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

C53H43N7 — CID 90401578

IUPAC2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccc5ccc6cccnc6c5n4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C53H43N7/c1-52(2,3)41-21-15-36(16-22-41)49-58-50(37-17-23-42(24-18-37)53(4,5)6)60-51(59-49)40-30-38(43-25-19-34-13-11-32-9-7-27-54-45(32)47(34)56-43)29-39(31-40)44-26-20-35-14-12-33-10-8-28-55-46(33)48(35)57-44/h7-31H,1-6H3
InChIKeyZROPSQNWNHHLLL-UHFFFAOYSA-N
MW777.98 g/mol
LogP12.99
Rot. Bonds5

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

2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 90401578) has the molecular formula C53H43N7 and a molecular weight of 777.98 g/mol. Its IUPAC name is 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID90401578
Molecular FormulaC53H43N7
Molecular Weight777.98 g/mol
Exact Mass777.36
IUPAC Name2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccc5ccc6cccnc6c5n4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C53H43N7/c1-52(2,3)41-21-15-36(16-22-41)49-58-50(37-17-23-42(24-18-37)53(4,5)6)60-51(59-49)40-30-38(43-25-19-34-13-11-32-9-7-27-54-45(32)47(34)56-43)29-39(31-40)44-26-20-35-14-12-33-10-8-28-55-46(33)48(35)57-44/h7-31H,1-6H3
InChIKeyZROPSQNWNHHLLL-UHFFFAOYSA-N
XLogP12.99
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.98
LogP ≤ 512.99
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-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 90401578) is 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccc5ccc6cccnc6c5n4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is ZROPSQNWNHHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N7/c1-52(2,3)41-21-15-36(16-22-41)49-58-50(37-17-23-42(24-18-37)53(4,5)6)60-51(59-49)40-30-38(43-25-19-34-13-11-32-9-7-27-54-45(32)47(34)56-43)29-39(31-40)44-26-20-35-14-12-33-10-8-28-55-46(33)48(35)57-44/h7-31H,1-6H3.
What are the key properties of 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 777.98 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90401578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).