2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine

C36H24N4 — CID 89294796

IUPAC2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine
SMILESC1=CCNC(c2cc(-c3ccccn3)c3ccc4c(-c5ccccn5)cc(-c5ccccn5)c5ccc2c3c54)=C1
InChIInChI=1S/C36H24N4/c1-5-17-37-31(9-1)27-21-28(32-10-2-6-18-38-32)24-15-16-26-30(34-12-4-8-20-40-34)22-29(33-11-3-7-19-39-33)25-14-13-23(27)35(24)36(25)26/h1-19,21-22,40H,20H2
InChIKeyXPQWMTAQQDTEPH-UHFFFAOYSA-N
MW512.62 g/mol
LogP8.27
Rot. Bonds4

About 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine

2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine (PubChem CID 89294796) has the molecular formula C36H24N4 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine.

Molecular Properties

Compound Name2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine
PubChem CID89294796
Molecular FormulaC36H24N4
Molecular Weight512.62 g/mol
Exact Mass512.20
IUPAC Name2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine
SMILESC1=CCNC(c2cc(-c3ccccn3)c3ccc4c(-c5ccccn5)cc(-c5ccccn5)c5ccc2c3c54)=C1
InChIInChI=1S/C36H24N4/c1-5-17-37-31(9-1)27-21-28(32-10-2-6-18-38-32)24-15-16-26-30(34-12-4-8-20-40-34)22-29(33-11-3-7-19-39-33)25-14-13-23(27)35(24)36(25)26/h1-19,21-22,40H,20H2
InChIKeyXPQWMTAQQDTEPH-UHFFFAOYSA-N
XLogP8.27
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 58.27
H-Bond Donors ≤ 51
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-[3-(1,2-dihydropyridin-6-yl)-5-triphenylen-2-ylphenyl]pyridine
CID 146359971
5-[6,10-bis(6-pyridin-2-yl-3-pyridinyl)triphenylen-2-yl]-2-(1,2-dihydropyridin-6-yl)pyridine
CID 130312510
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1,2-dihydropyridin-6-yl)phenol
CID 136601031
2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine
CID 89347361
2-(1,2-dihydropyridin-6-yl)-5-[3-phenyl-10-(6-pyridin-2-yl-3-pyridinyl)anthracen-9-yl]pyridine
CID 167110101
2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
CID 118860842
7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline
CID 134559457
2,7-diphenylbenzo[e]pyrene;1,3,6,8-tetraphenylpyrene;2-(3,6,8-tripyridin-2-ylpyren-1-yl)pyridine
CID 158692586
2-[24-(1,2-dihydropyridin-2-yl)-11,18-bis(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
CID 118861048
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 130184177
2-[7-tert-butyl-3-(2-phenylphenyl)pyren-1-yl]pyridine
CID 58028956

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine?
The IUPAC name of 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine (CID 89294796) is 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine.
What is the SMILES notation for 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine?
The canonical SMILES for 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine is C1=CCNC(c2cc(-c3ccccn3)c3ccc4c(-c5ccccn5)cc(-c5ccccn5)c5ccc2c3c54)=C1.
What is the InChIKey of 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine?
The InChIKey is XPQWMTAQQDTEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N4/c1-5-17-37-31(9-1)27-21-28(32-10-2-6-18-38-32)24-15-16-26-30(34-12-4-8-20-40-34)22-29(33-11-3-7-19-39-33)25-14-13-23(27)35(24)36(25)26/h1-19,21-22,40H,20H2.
What are the key properties of 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine?
2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine has a molecular weight of 512.62 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine is sourced from PubChem (CID 89294796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).