2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline

C42H26N4 — CID 155006745

IUPAC2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)nc5c4ccc4cccnc45)cc3)c3ccc4cccnc4c3n2)cc1
InChIInChI=1S/C42H26N4/c1-3-9-29(10-4-1)37-25-35(33-21-19-31-13-7-23-43-39(31)41(33)45-37)27-15-17-28(18-16-27)36-26-38(30-11-5-2-6-12-30)46-42-34(36)22-20-32-14-8-24-44-40(32)42/h1-26H
InChIKeyNTMLBGXLEVDIGR-UHFFFAOYSA-N
MW586.70 g/mol
LogP10.55
Rot. Bonds4

About 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline

2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline (PubChem CID 155006745) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
PubChem CID155006745
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)nc5c4ccc4cccnc45)cc3)c3ccc4cccnc4c3n2)cc1
InChIInChI=1S/C42H26N4/c1-3-9-29(10-4-1)37-25-35(33-21-19-31-13-7-23-43-39(31)41(33)45-37)27-15-17-28(18-16-27)36-26-38(30-11-5-2-6-12-30)46-42-34(36)22-20-32-14-8-24-44-40(32)42/h1-26H
InChIKeyNTMLBGXLEVDIGR-UHFFFAOYSA-N
XLogP10.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168213
2-phenyl-4-[3-phenyl-5-[3-phenyl-5-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]phenyl]-1,10-phenanthroline
CID 167110208
4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,10-phenanthroline;4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-phenyl-1,10-phenanthroline
CID 160846068
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline
CID 155336923
4-methyl-2-phenyl-1,10-phenanthroline
CID 161241455
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 68745888
4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
CID 70909440
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,10-phenanthroline
CID 175588713
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline
CID 144839385

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline (CID 155006745) is 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)nc5c4ccc4cccnc45)cc3)c3ccc4cccnc4c3n2)cc1.
What is the InChIKey of 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The InChIKey is NTMLBGXLEVDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-3-9-29(10-4-1)37-25-35(33-21-19-31-13-7-23-43-39(31)41(33)45-37)27-15-17-28(18-16-27)36-26-38(30-11-5-2-6-12-30)46-42-34(36)22-20-32-14-8-24-44-40(32)42/h1-26H.
What are the key properties of 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline has a molecular weight of 586.70 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 155006745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).