3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline

C56H34N8O2 — CID 74538826

IUPAC3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline
SMILESc1ccc(Oc2ccc(-n3c(-c4cccc(-c5nc6c7cccnc7c7ncccc7c6n5-c5ccc(Oc6ccccc6)cc5)c4)nc4c5cccnc5c5ncccc5c43)cc2)cc1
InChIInChI=1S/C56H34N8O2/c1-3-14-39(15-4-1)65-41-26-22-37(23-27-41)63-53-45-20-10-32-59-49(45)47-43(18-8-30-57-47)51(53)61-55(63)35-12-7-13-36(34-35)56-62-52-44-19-9-31-58-48(44)50-46(21-11-33-60-50)54(52)64(56)38-24-28-42(29-25-38)66-40-16-5-2-6-17-40/h1-34H
InChIKeyYXDWULGUIQUISN-UHFFFAOYSA-N
MW850.94 g/mol
LogP13.48
Rot. Bonds8

About 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline

3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline (PubChem CID 74538826) has the molecular formula C56H34N8O2 and a molecular weight of 850.94 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline
PubChem CID74538826
Molecular FormulaC56H34N8O2
Molecular Weight850.94 g/mol
Exact Mass850.28
IUPAC Name3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline
SMILESc1ccc(Oc2ccc(-n3c(-c4cccc(-c5nc6c7cccnc7c7ncccc7c6n5-c5ccc(Oc6ccccc6)cc5)c4)nc4c5cccnc5c5ncccc5c43)cc2)cc1
InChIInChI=1S/C56H34N8O2/c1-3-14-39(15-4-1)65-41-26-22-37(23-27-41)63-53-45-20-10-32-59-49(45)47-43(18-8-30-57-47)51(53)61-55(63)35-12-7-13-36(34-35)56-62-52-44-19-9-31-58-48(44)50-46(21-11-33-60-50)54(52)64(56)38-24-28-42(29-25-38)66-40-16-5-2-6-17-40/h1-34H
InChIKeyYXDWULGUIQUISN-UHFFFAOYSA-N
XLogP13.48
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.94
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline (CID 74538826) is 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline is c1ccc(Oc2ccc(-n3c(-c4cccc(-c5nc6c7cccnc7c7ncccc7c6n5-c5ccc(Oc6ccccc6)cc5)c4)nc4c5cccnc5c5ncccc5c43)cc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is YXDWULGUIQUISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N8O2/c1-3-14-39(15-4-1)65-41-26-22-37(23-27-41)63-53-45-20-10-32-59-49(45)47-43(18-8-30-57-47)51(53)61-55(63)35-12-7-13-36(34-35)56-62-52-44-19-9-31-58-48(44)50-46(21-11-33-60-50)54(52)64(56)38-24-28-42(29-25-38)66-40-16-5-2-6-17-40/h1-34H.
What are the key properties of 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline?
3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 850.94 g/mol, XLogP of 13.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-2-[3-[3-(4-phenoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 74538826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).