(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine

C41H39N3 — CID 144553838

IUPAC(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine
SMILESC/C=N/C.CC/C=C\CC.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cccnc6)c6ccc3c4c56)cc2)nc1
InChIInChI=1S/C32H20N2.C6H12.C3H7N/c1-2-19-34-30(5-1)22-8-6-21(7-9-22)26-14-12-23-10-11-24-13-15-27(25-4-3-18-33-20-25)29-17-16-28(26)31(23)32(24)29;1-3-5-6-4-2;1-3-4-2/h1-20H;5-6H,3-4H2,1-2H3;3H,1-2H3/b;6-5-;4-3+
InChIKeyYRWAONJZLIATJE-WQDOZMNCSA-N
MW573.78 g/mol
LogP11.44
Rot. Bonds5

About (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine

(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine (PubChem CID 144553838) has the molecular formula C41H39N3 and a molecular weight of 573.78 g/mol. Its IUPAC name is (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine.

Molecular Properties

Compound Name(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine
PubChem CID144553838
Molecular FormulaC41H39N3
Molecular Weight573.78 g/mol
Exact Mass573.31
IUPAC Name(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine
SMILESC/C=N/C.CC/C=C\CC.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cccnc6)c6ccc3c4c56)cc2)nc1
InChIInChI=1S/C32H20N2.C6H12.C3H7N/c1-2-19-34-30(5-1)22-8-6-21(7-9-22)26-14-12-23-10-11-24-13-15-27(25-4-3-18-33-20-25)29-17-16-28(26)31(23)32(24)29;1-3-5-6-4-2;1-3-4-2/h1-20H;5-6H,3-4H2,1-2H3;3H,1-2H3/b;6-5-;4-3+
InChIKeyYRWAONJZLIATJE-WQDOZMNCSA-N
XLogP11.44
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-phenanthren-1-ylpyridine;2-[4-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]pyridine
CID 144553841
2-pyridin-3-yl-9-[6-(4-pyridin-2-ylphenyl)pyren-1-yl]-1,10-phenanthroline
CID 134167800
(Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine
CID 144553966
(Z)-prop-1-en-1-amine;3-[8-(4-pyridin-3-ylphenyl)pyren-1-yl]pyridine
CID 144553772
2-[4-[7-phenyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine;3-[7-(4-phenylphenyl)-3-pyridin-3-ylpyren-1-yl]pyridine;3-[7-phenyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]pyridine
CID 157121203
6-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]quinoline
CID 144554033
N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine
CID 134167842
3-pyren-1-ylpyridine
CID 58924967
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
(E)-2-[4-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)pyren-1-yl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]-N-ethylbut-2-en-1-imine
CID 142369902
2-(4-naphthalen-1-ylphenyl)-4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264883
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

Frequently Asked Questions

What is the IUPAC name of (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine?
The IUPAC name of (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine (CID 144553838) is (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine.
What is the SMILES notation for (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine?
The canonical SMILES for (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine is C/C=N/C.CC/C=C\CC.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cccnc6)c6ccc3c4c56)cc2)nc1.
What is the InChIKey of (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine?
The InChIKey is YRWAONJZLIATJE-WQDOZMNCSA-N. The full InChI is InChI=1S/C32H20N2.C6H12.C3H7N/c1-2-19-34-30(5-1)22-8-6-21(7-9-22)26-14-12-23-10-11-24-13-15-27(25-4-3-18-33-20-25)29-17-16-28(26)31(23)32(24)29;1-3-5-6-4-2;1-3-4-2/h1-20H;5-6H,3-4H2,1-2H3;3H,1-2H3/b;6-5-;4-3+.
What are the key properties of (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine?
(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine has a molecular weight of 573.78 g/mol, XLogP of 11.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine is sourced from PubChem (CID 144553838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).