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

C53H43N7 — CID 90401620

IUPAC4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1
InChIInChI=1S/C53H43N7/c1-52(2,3)39-17-11-34(12-18-39)49-58-50(35-13-19-40(20-14-35)53(4,5)6)60-51(59-49)38-30-36(41-23-27-56-47-43(41)21-15-32-9-7-25-54-45(32)47)29-37(31-38)42-24-28-57-48-44(42)22-16-33-10-8-26-55-46(33)48/h7-31H,1-6H3
InChIKeyLPFQQQSKUJKKFL-UHFFFAOYSA-N
MW777.98 g/mol
LogP12.99
Rot. Bonds5

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

4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline (PubChem CID 90401620) has the molecular formula C53H43N7 and a molecular weight of 777.98 g/mol. Its IUPAC name is 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
PubChem CID90401620
Molecular FormulaC53H43N7
Molecular Weight777.98 g/mol
Exact Mass777.36
IUPAC Name4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1
InChIInChI=1S/C53H43N7/c1-52(2,3)39-17-11-34(12-18-39)49-58-50(35-13-19-40(20-14-35)53(4,5)6)60-51(59-49)38-30-36(41-23-27-56-47-43(41)21-15-32-9-7-25-54-45(32)47)29-37(31-38)42-24-28-57-48-44(42)22-16-33-10-8-26-55-46(33)48/h7-31H,1-6H3
InChIKeyLPFQQQSKUJKKFL-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 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline (CID 90401620) is 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1.
What is the InChIKey of 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The InChIKey is LPFQQQSKUJKKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N7/c1-52(2,3)39-17-11-34(12-18-39)49-58-50(35-13-19-40(20-14-35)53(4,5)6)60-51(59-49)38-30-36(41-23-27-56-47-43(41)21-15-32-9-7-25-54-45(32)47)29-37(31-38)42-24-28-57-48-44(42)22-16-33-10-8-26-55-46(33)48/h7-31H,1-6H3.
What are the key properties of 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-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 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90401620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).