(Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine

C37H32N4 — CID 144553966

IUPAC(Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine
SMILESC/C=C\C.[H]/N=C/C.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cncnc6)c6ccc3c4c56)cc2)nc1
InChIInChI=1S/C31H19N3.C4H8.C2H5N/c1-2-16-34-29(3-1)21-6-4-20(5-7-21)25-12-10-22-8-9-23-11-13-26(24-17-32-19-33-18-24)28-15-14-27(25)30(22)31(23)28;1-3-4-2;1-2-3/h1-19H;3-4H,1-2H3;2-3H,1H3/b;4-3-;3-2+
InChIKeyHXRGCWOJRYRHMA-XMRARWRPSA-N
MW532.69 g/mol
LogP10.01
Rot. Bonds3

About (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine

(Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine (PubChem CID 144553966) has the molecular formula C37H32N4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine.

Molecular Properties

Compound Name(Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine
PubChem CID144553966
Molecular FormulaC37H32N4
Molecular Weight532.69 g/mol
Exact Mass532.26
IUPAC Name(Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine
SMILESC/C=C\C.[H]/N=C/C.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cncnc6)c6ccc3c4c56)cc2)nc1
InChIInChI=1S/C31H19N3.C4H8.C2H5N/c1-2-16-34-29(3-1)21-6-4-20(5-7-21)25-12-10-22-8-9-23-11-13-26(24-17-32-19-33-18-24)28-15-14-27(25)30(22)31(23)28;1-3-4-2;1-2-3/h1-19H;3-4H,1-2H3;2-3H,1H3/b;4-3-;3-2+
InChIKeyHXRGCWOJRYRHMA-XMRARWRPSA-N
XLogP10.01
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-pyridin-3-yl-9-[6-(4-pyridin-2-ylphenyl)pyren-1-yl]-1,10-phenanthroline
CID 134167800
(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine
CID 144553838
3-phenanthren-1-ylpyridine;2-[4-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]pyridine
CID 144553841
6-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]quinoline
CID 144554033
4-(4-pyren-1-ylphenyl)-2,6-dipyridin-2-ylpyridine
CID 175635810
2-(6-naphthalen-2-ylpyren-1-yl)pyridine
CID 118652991
(Z)-prop-1-en-1-amine;3-[8-(4-pyridin-3-ylphenyl)pyren-1-yl]pyridine
CID 144553772
4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 166685234
N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine
CID 134167842
4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 166684989
2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine;2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine;2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine
CID 158187215
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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine?
The IUPAC name of (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine (CID 144553966) is (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine.
What is the SMILES notation for (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine?
The canonical SMILES for (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine is C/C=C\C.[H]/N=C/C.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cncnc6)c6ccc3c4c56)cc2)nc1.
What is the InChIKey of (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine?
The InChIKey is HXRGCWOJRYRHMA-XMRARWRPSA-N. The full InChI is InChI=1S/C31H19N3.C4H8.C2H5N/c1-2-16-34-29(3-1)21-6-4-20(5-7-21)25-12-10-22-8-9-23-11-13-26(24-17-32-19-33-18-24)28-15-14-27(25)30(22)31(23)28;1-3-4-2;1-2-3/h1-19H;3-4H,1-2H3;2-3H,1H3/b;4-3-;3-2+.
What are the key properties of (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine?
(Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine has a molecular weight of 532.69 g/mol, XLogP of 10.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine is sourced from PubChem (CID 144553966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).