7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline

C42H24N4 — CID 134559203

IUPAC7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
SMILESc1cnc2c(c1)ccc1c(-c3ccc4c(ccc5cc(-c6c7ccccc7nc7c6ccc6cccnc67)ccc54)c3)ccnc12
InChIInChI=1S/C42H24N4/c1-2-8-37-35(7-1)38(36-18-12-26-6-4-21-44-40(26)42(36)46-37)30-14-16-32-28(24-30)10-9-27-23-29(13-15-31(27)32)33-19-22-45-41-34(33)17-11-25-5-3-20-43-39(25)41/h1-24H
InChIKeyMFZIEXGBRZTQPB-UHFFFAOYSA-N
MW584.68 g/mol
LogP10.67
Rot. Bonds2

About 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline

7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline (PubChem CID 134559203) has the molecular formula C42H24N4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
PubChem CID134559203
Molecular FormulaC42H24N4
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
SMILESc1cnc2c(c1)ccc1c(-c3ccc4c(ccc5cc(-c6c7ccccc7nc7c6ccc6cccnc67)ccc54)c3)ccnc12
InChIInChI=1S/C42H24N4/c1-2-8-37-35(7-1)38(36-18-12-26-6-4-21-44-40(26)42(36)46-37)30-14-16-32-28(24-30)10-9-27-23-29(13-15-31(27)32)33-19-22-45-41-34(33)17-11-25-5-3-20-43-39(25)41/h1-24H
InChIKeyMFZIEXGBRZTQPB-UHFFFAOYSA-N
XLogP10.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445974
7-triphenylen-2-ylbenzo[b][1,10]phenanthroline
CID 139446092
7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline
CID 139446100
2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445845
4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 165067855
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
7-[10-(3,5-dipyridin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline;7-[7-(3,5-dipyridin-2-ylphenyl)phenanthren-3-yl]benzo[b][1,10]phenanthroline;7-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]benzo[b][1,10]phenanthroline
CID 160986724
7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
CID 139446085
7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline
CID 134559539
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
7-[4-[4-(3,6-diphenylphenanthren-1-yl)phenyl]phenyl]-2-phenylbenzo[b][1,10]phenanthroline;7-[7-(6-phenylphenanthren-1-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 159833113

Frequently Asked Questions

What is the IUPAC name of 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline?
The IUPAC name of 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline (CID 134559203) is 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline.
What is the SMILES notation for 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline?
The canonical SMILES for 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline is c1cnc2c(c1)ccc1c(-c3ccc4c(ccc5cc(-c6c7ccccc7nc7c6ccc6cccnc67)ccc54)c3)ccnc12.
What is the InChIKey of 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline?
The InChIKey is MFZIEXGBRZTQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4/c1-2-8-37-35(7-1)38(36-18-12-26-6-4-21-44-40(26)42(36)46-37)30-14-16-32-28(24-30)10-9-27-23-29(13-15-31(27)32)33-19-22-45-41-34(33)17-11-25-5-3-20-43-39(25)41/h1-24H.
What are the key properties of 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline?
7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline has a molecular weight of 584.68 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).