4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline

C48H38N4O2 — CID 12056020

IUPAC4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline
SMILESCOc1ccc(-c2ccnc3c2ccc2c(CCc4ccc(CCc5ccnc6c5ccc5c(-c7ccc(OC)cc7)ccnc56)cc4)ccnc23)cc1
InChIInChI=1S/C48H38N4O2/c1-53-37-15-11-33(12-16-37)39-25-29-51-47-43(39)21-19-41-35(23-27-49-45(41)47)9-7-31-3-5-32(6-4-31)8-10-36-24-28-50-46-42(36)20-22-44-40(26-30-52-48(44)46)34-13-17-38(54-2)18-14-34/h3-6,11-30H,7-10H2,1-2H3
InChIKeySKHLKQHULRMPTA-UHFFFAOYSA-N
MW702.86 g/mol
LogP10.80
Rot. Bonds10

About 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline

4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline (PubChem CID 12056020) has the molecular formula C48H38N4O2 and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline
PubChem CID12056020
Molecular FormulaC48H38N4O2
Molecular Weight702.86 g/mol
Exact Mass702.30
IUPAC Name4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline
SMILESCOc1ccc(-c2ccnc3c2ccc2c(CCc4ccc(CCc5ccnc6c5ccc5c(-c7ccc(OC)cc7)ccnc56)cc4)ccnc23)cc1
InChIInChI=1S/C48H38N4O2/c1-53-37-15-11-33(12-16-37)39-25-29-51-47-43(39)21-19-41-35(23-27-49-45(41)47)9-7-31-3-5-32(6-4-31)8-10-36-24-28-50-46-42(36)20-22-44-40(26-30-52-48(44)46)34-13-17-38(54-2)18-14-34/h3-6,11-30H,7-10H2,1-2H3
InChIKeySKHLKQHULRMPTA-UHFFFAOYSA-N
XLogP10.80
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline
CID 57357110
4-[(4-methoxyphenyl)methyl]-7-methyl-1,10-phenanthroline
CID 91137148
4-benzyl-7-phenyl-1,10-phenanthroline
CID 142216618
4-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 66827127
2-[4-(3-methoxy-2-methyl-4-pyridinyl)phenyl]ethanamine;dihydrochloride
CID 163340695
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]benzene
CID 172870969
[4-(7-methoxyquinolin-4-yl)phenyl]methyl carbamate
CID 175036962
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 117084765
4,7-di(tridecyl)-1,10-phenanthroline
CID 5194028
4,7-dihexyl-1,10-phenanthroline
CID 10904194

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline?
The IUPAC name of 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline (CID 12056020) is 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline.
What is the SMILES notation for 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline?
The canonical SMILES for 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline is COc1ccc(-c2ccnc3c2ccc2c(CCc4ccc(CCc5ccnc6c5ccc5c(-c7ccc(OC)cc7)ccnc56)cc4)ccnc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline?
The InChIKey is SKHLKQHULRMPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O2/c1-53-37-15-11-33(12-16-37)39-25-29-51-47-43(39)21-19-41-35(23-27-49-45(41)47)9-7-31-3-5-32(6-4-31)8-10-36-24-28-50-46-42(36)20-22-44-40(26-30-52-48(44)46)34-13-17-38(54-2)18-14-34/h3-6,11-30H,7-10H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline?
4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline has a molecular weight of 702.86 g/mol, XLogP of 10.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-7-[2-[4-[2-[7-(4-methoxyphenyl)-1,10-phenanthrolin-4-yl]ethyl]phenyl]ethyl]-1,10-phenanthroline is sourced from PubChem (CID 12056020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).