3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline

C54H34N4 — CID 146248672

IUPAC3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)c(-c4cccc(-c5cnc6c(ccc7c(-c8ccccc8)ccnc76)c5-c5ccccc5)c4)cnc23)cc1
InChIInChI=1S/C54H34N4/c1-5-14-35(15-6-1)41-28-30-55-51-43(41)24-26-45-49(37-18-9-3-10-19-37)47(33-57-53(45)51)39-22-13-23-40(32-39)48-34-58-54-46(50(48)38-20-11-4-12-21-38)27-25-44-42(29-31-56-52(44)54)36-16-7-2-8-17-36/h1-34H
InChIKeyQIJZNQWEJCHJRM-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.88
Rot. Bonds6

About 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline

3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline (PubChem CID 146248672) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline
PubChem CID146248672
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)c(-c4cccc(-c5cnc6c(ccc7c(-c8ccccc8)ccnc76)c5-c5ccccc5)c4)cnc23)cc1
InChIInChI=1S/C54H34N4/c1-5-14-35(15-6-1)41-28-30-55-51-43(41)24-26-45-49(37-18-9-3-10-19-37)47(33-57-53(45)51)39-22-13-23-40(32-39)48-34-58-54-46(50(48)38-20-11-4-12-21-38)27-25-44-42(29-31-56-52(44)54)36-16-7-2-8-17-36/h1-34H
InChIKeyQIJZNQWEJCHJRM-UHFFFAOYSA-N
XLogP13.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.88
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

4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
dichlororhodium(1+);bis(4,7-diphenyl-1,10-phenanthroline);chloride
CID 173138363
copper(1+);4,7-diphenyl-1,10-phenanthroline;bis(triphenylphosphane)
CID 158177227
4-chloro-7-phenyl-1,10-phenanthroline
CID 171832712
4-bromo-7-phenyl-1,10-phenanthroline
CID 18759599
4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline
CID 102574675
4-[3-(2,3-diphenylphenyl)phenyl]quinoline
CID 175299153
tris(4,7-diphenyl-1,10-phenanthroline);fluorophosphonic acid
CID 173166760
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
aluminum tris(4-phenylquinolin-8-olate)
CID 101048489

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline (CID 146248672) is 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline is c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)c(-c4cccc(-c5cnc6c(ccc7c(-c8ccccc8)ccnc76)c5-c5ccccc5)c4)cnc23)cc1.
What is the InChIKey of 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is QIJZNQWEJCHJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-5-14-35(15-6-1)41-28-30-55-51-43(41)24-26-45-49(37-18-9-3-10-19-37)47(33-57-53(45)51)39-22-13-23-40(32-39)48-34-58-54-46(50(48)38-20-11-4-12-21-38)27-25-44-42(29-31-56-52(44)54)36-16-7-2-8-17-36/h1-34H.
What are the key properties of 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline?
3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 146248672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).