2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline

C47H27N3 — CID 134167553

IUPAC2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
SMILESc1ccc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)nc6c5n4)cc3)nc12
InChIInChI=1S/C47H27N3/c1-2-7-37-28(4-1)8-15-34-20-25-40(48-45(34)37)29-9-11-30(12-10-29)41-26-21-35-16-17-36-22-27-42(50-47(36)46(35)49-41)38-23-18-33-14-13-31-5-3-6-32-19-24-39(38)44(33)43(31)32/h1-27H
InChIKeyPYFYITXARGJPPR-UHFFFAOYSA-N
MW633.75 g/mol
LogP12.38
Rot. Bonds3

About 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline

2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline (PubChem CID 134167553) has the molecular formula C47H27N3 and a molecular weight of 633.75 g/mol. Its IUPAC name is 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
PubChem CID134167553
Molecular FormulaC47H27N3
Molecular Weight633.75 g/mol
Exact Mass633.22
IUPAC Name2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
SMILESc1ccc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)nc6c5n4)cc3)nc12
InChIInChI=1S/C47H27N3/c1-2-7-37-28(4-1)8-15-34-20-25-40(48-45(34)37)29-9-11-30(12-10-29)41-26-21-35-16-17-36-22-27-42(50-47(36)46(35)49-41)38-23-18-33-14-13-31-5-3-6-32-19-24-39(38)44(33)43(31)32/h1-27H
InChIKeyPYFYITXARGJPPR-UHFFFAOYSA-N
XLogP12.38
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
CID 121277741
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
CID 154932795
2-(9-naphthalen-1-ylfluoranthen-3-yl)-9-phenyl-1,10-phenanthroline
CID 134596697
2-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 59010533
iridium;2-phenylbenzo[h]quinoline
CID 175438986
2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline
CID 90049952
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
CID 89063916
CID 89063916
2-[4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509162

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline?
The IUPAC name of 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline (CID 134167553) is 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline.
What is the SMILES notation for 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline?
The canonical SMILES for 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline is c1ccc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)nc6c5n4)cc3)nc12.
What is the InChIKey of 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline?
The InChIKey is PYFYITXARGJPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3/c1-2-7-37-28(4-1)8-15-34-20-25-40(48-45(34)37)29-9-11-30(12-10-29)41-26-21-35-16-17-36-22-27-42(50-47(36)46(35)49-41)38-23-18-33-14-13-31-5-3-6-32-19-24-39(38)44(33)43(31)32/h1-27H.
What are the key properties of 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline?
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline has a molecular weight of 633.75 g/mol, XLogP of 12.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline is sourced from PubChem (CID 134167553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).