ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine

C58H50N6 — CID 144553809

IUPACethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine
SMILESC=C/C=C\C.C=CN=C.[H]/N=C/C.c1ccncc1.c1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4ccc5c(-c6cccc(-c7ccncc7)c6)ccc6ccc3c4c65)c2)c1
InChIInChI=1S/C43H27N3.C5H5N.C5H8.C3H5N.C2H5N/c1-4-31(28-16-20-44-21-17-28)22-32(5-1)38-12-8-29-11-15-41-39(13-9-30-10-14-40(38)42(29)43(30)41)37-24-35(33-6-2-18-45-26-33)23-36(25-37)34-7-3-19-46-27-34;1-2-4-6-5-3-1;1-3-5-4-2;1-3-4-2;1-2-3/h1-27H;1-5H;3-5H,1H2,2H3;3H,1-2H2;2-3H,1H3/b;;5-4-;;3-2+
InChIKeyZAVCZORMOLPDTH-ZFWDFBKDSA-N
MW831.08 g/mol
LogP15.42
Rot. Bonds7

About ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine

ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine (PubChem CID 144553809) has the molecular formula C58H50N6 and a molecular weight of 831.08 g/mol. Its IUPAC name is ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine.

Molecular Properties

Compound Nameethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine
PubChem CID144553809
Molecular FormulaC58H50N6
Molecular Weight831.08 g/mol
Exact Mass830.41
IUPAC Nameethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine
SMILESC=C/C=C\C.C=CN=C.[H]/N=C/C.c1ccncc1.c1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4ccc5c(-c6cccc(-c7ccncc7)c6)ccc6ccc3c4c65)c2)c1
InChIInChI=1S/C43H27N3.C5H5N.C5H8.C3H5N.C2H5N/c1-4-31(28-16-20-44-21-17-28)22-32(5-1)38-12-8-29-11-15-41-39(13-9-30-10-14-40(38)42(29)43(30)41)37-24-35(33-6-2-18-45-26-33)23-36(25-37)34-7-3-19-46-27-34;1-2-4-6-5-3-1;1-3-5-4-2;1-3-4-2;1-2-3/h1-27H;1-5H;3-5H,1H2,2H3;3H,1-2H2;2-3H,1H3/b;;5-4-;;3-2+
InChIKeyZAVCZORMOLPDTH-ZFWDFBKDSA-N
XLogP15.42
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.08
LogP ≤ 515.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine;N-ethenylmethanimine;N-ethylethanimine;(3Z)-penta-1,3-diene
CID 144554025
(Z)-prop-1-en-1-amine;3-[8-(4-pyridin-3-ylphenyl)pyren-1-yl]pyridine
CID 144553772
2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 118314046
3-[3-[3-(3-pyridin-4-ylphenyl)-5-[3-(3-pyridin-3-ylphenyl)-5-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 51358299
3-pyren-1-ylpyridine
CID 58924967
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
3-(3-pyridin-3-ylphenyl)pyridine;4-(3-pyridin-4-ylphenyl)pyridine
CID 158129947
(Z)-but-2-ene;ethanimine;5-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]pyrimidine
CID 144553966
1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene
CID 143092811
N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine
CID 144553842
5-[3-[3-[3-pyridin-3-yl-5-[3-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 164785648
5-[3,5-bis[3-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyrimidine;5-[3,5-bis[3-(3-pyridin-4-ylphenyl)phenyl]phenyl]pyrimidine;5-[3,5-bis[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]pyrimidine
CID 165097309

Frequently Asked Questions

What is the IUPAC name of ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine?
The IUPAC name of ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine (CID 144553809) is ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine.
What is the SMILES notation for ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine?
The canonical SMILES for ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine is C=C/C=C\C.C=CN=C.[H]/N=C/C.c1ccncc1.c1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4ccc5c(-c6cccc(-c7ccncc7)c6)ccc6ccc3c4c65)c2)c1.
What is the InChIKey of ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine?
The InChIKey is ZAVCZORMOLPDTH-ZFWDFBKDSA-N. The full InChI is InChI=1S/C43H27N3.C5H5N.C5H8.C3H5N.C2H5N/c1-4-31(28-16-20-44-21-17-28)22-32(5-1)38-12-8-29-11-15-41-39(13-9-30-10-14-40(38)42(29)43(30)41)37-24-35(33-6-2-18-45-26-33)23-36(25-37)34-7-3-19-46-27-34;1-2-4-6-5-3-1;1-3-5-4-2;1-3-4-2;1-2-3/h1-27H;1-5H;3-5H,1H2,2H3;3H,1-2H2;2-3H,1H3/b;;5-4-;;3-2+.
What are the key properties of ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine?
ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine has a molecular weight of 831.08 g/mol, XLogP of 15.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimine;N-ethenylmethanimine;(3Z)-penta-1,3-diene;pyridine;3-[3-pyridin-3-yl-5-[6-(3-pyridin-4-ylphenyl)pyren-1-yl]phenyl]pyridine is sourced from PubChem (CID 144553809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).