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

C46H30N8O2 — CID 74538796

IUPAC3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline
SMILESCOc1ccc(-n2c(-c3cccc(-c4nc5c6cccnc6c6ncccc6c5n4-c4ccc(OC)cc4)c3)nc3c4cccnc4c4ncccc4c32)cc1
InChIInChI=1S/C46H30N8O2/c1-55-31-18-14-29(15-19-31)53-43-35-12-6-24-49-39(35)37-33(10-4-22-47-37)41(43)51-45(53)27-8-3-9-28(26-27)46-52-42-34-11-5-23-48-38(34)40-36(13-7-25-50-40)44(42)54(46)30-16-20-32(56-2)21-17-30/h3-26H,1-2H3
InChIKeyURAARJDJFJKDBN-UHFFFAOYSA-N
MW726.80 g/mol
LogP9.91
Rot. Bonds6

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

3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline (PubChem CID 74538796) has the molecular formula C46H30N8O2 and a molecular weight of 726.80 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline
PubChem CID74538796
Molecular FormulaC46H30N8O2
Molecular Weight726.80 g/mol
Exact Mass726.25
IUPAC Name3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline
SMILESCOc1ccc(-n2c(-c3cccc(-c4nc5c6cccnc6c6ncccc6c5n4-c4ccc(OC)cc4)c3)nc3c4cccnc4c4ncccc4c32)cc1
InChIInChI=1S/C46H30N8O2/c1-55-31-18-14-29(15-19-31)53-43-35-12-6-24-49-39(35)37-33(10-4-22-47-37)41(43)51-45(53)27-8-3-9-28(26-27)46-52-42-34-11-5-23-48-38(34)40-36(13-7-25-50-40)44(42)54(46)30-16-20-32(56-2)21-17-30/h3-26H,1-2H3
InChIKeyURAARJDJFJKDBN-UHFFFAOYSA-N
XLogP9.91
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.80
LogP ≤ 59.91
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-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline (CID 74538796) is 3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)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-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline is COc1ccc(-n2c(-c3cccc(-c4nc5c6cccnc6c6ncccc6c5n4-c4ccc(OC)cc4)c3)nc3c4cccnc4c4ncccc4c32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is URAARJDJFJKDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N8O2/c1-55-31-18-14-29(15-19-31)53-43-35-12-6-24-49-39(35)37-33(10-4-22-47-37)41(43)51-45(53)27-8-3-9-28(26-27)46-52-42-34-11-5-23-48-38(34)40-36(13-7-25-50-40)44(42)54(46)30-16-20-32(56-2)21-17-30/h3-26H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline?
3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 726.80 g/mol, XLogP of 9.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[3-[3-(4-methoxyphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenyl]imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 74538796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).