4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline

C56H48N2 — CID 70909450

IUPAC4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(-c5ccccc5)cc4)nc23)cc1
InChIInChI=1S/C56H48N2/c1-55(2,3)45-29-25-41(26-30-45)49-35-51(43-21-17-39(18-22-43)37-13-9-7-10-14-37)57-53-47(49)33-34-48-50(42-27-31-46(32-28-42)56(4,5)6)36-52(58-54(48)53)44-23-19-40(20-24-44)38-15-11-8-12-16-38/h7-36H,1-6H3
InChIKeyLIWFGFUUOSGOEB-UHFFFAOYSA-N
MW749.01 g/mol
LogP15.38
Rot. Bonds6

About 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline

4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline (PubChem CID 70909450) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
PubChem CID70909450
Molecular FormulaC56H48N2
Molecular Weight749.01 g/mol
Exact Mass748.38
IUPAC Name4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(-c5ccccc5)cc4)nc23)cc1
InChIInChI=1S/C56H48N2/c1-55(2,3)45-29-25-41(26-30-45)49-35-51(43-21-17-39(18-22-43)37-13-9-7-10-14-37)57-53-47(49)33-34-48-50(42-27-31-46(32-28-42)56(4,5)6)36-52(58-54(48)53)44-23-19-40(20-24-44)38-15-11-8-12-16-38/h7-36H,1-6H3
InChIKeyLIWFGFUUOSGOEB-UHFFFAOYSA-N
XLogP15.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.01
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,10-phenanthroline
CID 175588713
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2-(4-tert-butylphenyl)-10-[2-(4-tert-butylphenyl)-4-phenylbenzo[g]quinolin-10-yl]-4-phenylbenzo[g]quinoline
CID 177454464
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline
CID 70909553
2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 68745888
4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
CID 70909439
2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 58401132
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398
4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
CID 70909440
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline?
The IUPAC name of 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline (CID 70909450) is 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline is CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(-c5ccccc5)cc4)nc23)cc1.
What is the InChIKey of 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline?
The InChIKey is LIWFGFUUOSGOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2/c1-55(2,3)45-29-25-41(26-30-45)49-35-51(43-21-17-39(18-22-43)37-13-9-7-10-14-37)57-53-47(49)33-34-48-50(42-27-31-46(32-28-42)56(4,5)6)36-52(58-54(48)53)44-23-19-40(20-24-44)38-15-11-8-12-16-38/h7-36H,1-6H3.
What are the key properties of 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline?
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline has a molecular weight of 749.01 g/mol, XLogP of 15.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 70909450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).