7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline

C37H21N5 — CID 139446085

IUPAC7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
SMILESc1cnc2c(c1)cc(-c1ccc(-c3c4ccccc4nc4c3ccc3cccnc34)c3ncccc13)c1cccnc12
InChIInChI=1S/C37H21N5/c1-2-12-31-27(9-1)32(29-14-13-22-7-3-17-38-33(22)37(29)42-31)28-16-15-24(25-10-5-19-40-35(25)28)30-21-23-8-4-18-39-34(23)36-26(30)11-6-20-41-36/h1-21H
InChIKeyDMQTYAZAJOTWSA-UHFFFAOYSA-N
MW535.61 g/mol
LogP8.91
Rot. Bonds2

About 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline

7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline (PubChem CID 139446085) has the molecular formula C37H21N5 and a molecular weight of 535.61 g/mol. Its IUPAC name is 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
PubChem CID139446085
Molecular FormulaC37H21N5
Molecular Weight535.61 g/mol
Exact Mass535.18
IUPAC Name7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
SMILESc1cnc2c(c1)cc(-c1ccc(-c3c4ccccc4nc4c3ccc3cccnc34)c3ncccc13)c1cccnc12
InChIInChI=1S/C37H21N5/c1-2-12-31-27(9-1)32(29-14-13-22-7-3-17-38-33(22)37(29)42-31)28-16-15-24(25-10-5-19-40-35(25)28)30-21-23-8-4-18-39-34(23)36-26(30)11-6-20-41-36/h1-21H
InChIKeyDMQTYAZAJOTWSA-UHFFFAOYSA-N
XLogP8.91
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
CID 139445698
7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline
CID 134559467
7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline
CID 134559539
7-triphenylen-2-ylbenzo[b][1,10]phenanthroline
CID 139446092
7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559203
2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445845
4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
CID 71762373
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
7-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]benzo[b][1,10]phenanthroline;7-[5-(6-pyridin-2-yl-2-pyridinyl)quinolin-8-yl]benzo[b][1,10]phenanthroline;7-[6-(6-pyridin-2-yl-2-pyridinyl)quinolin-2-yl]benzo[b][1,10]phenanthroline
CID 161112426
7-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]benzo[b][1,10]phenanthroline;7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline;2-phenyl-7-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 158696446
7-[4-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-1-yl]benzo[b][1,10]phenanthroline
CID 139445957

Frequently Asked Questions

What is the IUPAC name of 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline?
The IUPAC name of 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline (CID 139446085) is 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline.
What is the SMILES notation for 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline?
The canonical SMILES for 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline is c1cnc2c(c1)cc(-c1ccc(-c3c4ccccc4nc4c3ccc3cccnc34)c3ncccc13)c1cccnc12.
What is the InChIKey of 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline?
The InChIKey is DMQTYAZAJOTWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5/c1-2-12-31-27(9-1)32(29-14-13-22-7-3-17-38-33(22)37(29)42-31)28-16-15-24(25-10-5-19-40-35(25)28)30-21-23-8-4-18-39-34(23)36-26(30)11-6-20-41-36/h1-21H.
What are the key properties of 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline?
7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline has a molecular weight of 535.61 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139446085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).