2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline

C42H24N4 — CID 134167770

IUPAC2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline
SMILESc1cncc(-c2ccc3ccc4ccc(-c5ccc6ccc7c(-c8cnc9ccccc9c8)ccc8ccc5c6c87)nc4c3n2)c1
InChIInChI=1S/C42H24N4/c1-2-6-36-29(4-1)22-31(24-44-36)32-15-9-25-12-18-35-33(16-10-26-11-17-34(32)39(25)40(26)35)38-20-14-28-8-7-27-13-19-37(30-5-3-21-43-23-30)45-41(27)42(28)46-38/h1-24H
InChIKeyPBALCKNGAWZUAA-UHFFFAOYSA-N
MW584.68 g/mol
LogP10.62
Rot. Bonds3

About 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline

2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline (PubChem CID 134167770) has the molecular formula C42H24N4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline
PubChem CID134167770
Molecular FormulaC42H24N4
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline
SMILESc1cncc(-c2ccc3ccc4ccc(-c5ccc6ccc7c(-c8cnc9ccccc9c8)ccc8ccc5c6c87)nc4c3n2)c1
InChIInChI=1S/C42H24N4/c1-2-6-36-29(4-1)22-31(24-44-36)32-15-9-25-12-18-35-33(16-10-26-11-17-34(32)39(25)40(26)35)38-20-14-28-8-7-27-13-19-37(30-5-3-21-43-23-30)45-41(27)42(28)46-38/h1-24H
InChIKeyPBALCKNGAWZUAA-UHFFFAOYSA-N
XLogP10.62
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 510.62
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

2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167755
2-(3,8-dipyridin-2-ylpyren-1-yl)pyridine;3-(6,8-dipyridin-2-ylpyren-1-yl)quinoline;2-(3-pyridin-2-yl-6-pyridin-3-ylpyren-1-yl)pyridine;2-(3-pyridin-2-yl-8-pyridin-3-ylpyren-1-yl)quinoline
CID 160769683
2-pyridin-3-yl-9-[6-(4-pyridin-2-ylphenyl)pyren-1-yl]-1,10-phenanthroline
CID 134167800
2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 129208813
3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline
CID 118314083
9-phenyl-16-pyridin-3-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-3-yl-3-pyridinyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-quinolin-3-yl-3-pyridinyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
CID 161494317
2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline
CID 134470943
2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
CID 134167395
3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
CID 59861508
2-(3-naphthalen-1-ylphenyl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167568
2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline
CID 134470914
N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine
CID 134167842

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline?
The IUPAC name of 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline (CID 134167770) is 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline?
The canonical SMILES for 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline is c1cncc(-c2ccc3ccc4ccc(-c5ccc6ccc7c(-c8cnc9ccccc9c8)ccc8ccc5c6c87)nc4c3n2)c1.
What is the InChIKey of 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline?
The InChIKey is PBALCKNGAWZUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4/c1-2-6-36-29(4-1)22-31(24-44-36)32-15-9-25-12-18-35-33(16-10-26-11-17-34(32)39(25)40(26)35)38-20-14-28-8-7-27-13-19-37(30-5-3-21-43-23-30)45-41(27)42(28)46-38/h1-24H.
What are the key properties of 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline?
2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline has a molecular weight of 584.68 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 134167770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).