(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

C43H30N10 — CID 142369902

IUPAC(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
SMILESC/C=C(\C=N\CC)c1nc(-c2cccnc2)nc(-c2ccc3ccc4c(-c5nc(-c6cccnc6)nc(-c6cccnc6)n5)ccc5ccc2c3c54)n1
InChIInChI=1S/C43H30N10/c1-3-26(22-44-4-2)38-48-39(29-8-5-19-45-23-29)51-42(50-38)34-17-13-27-12-16-33-35(18-14-28-11-15-32(34)36(27)37(28)33)43-52-40(30-9-6-20-46-24-30)49-41(53-43)31-10-7-21-47-25-31/h3,5-25H,4H2,1-2H3/b26-3+,44-22+
InChIKeyQRCIDVCCDLNFGH-IVKOMDDTSA-N
MW686.78 g/mol
LogP8.97
Rot. Bonds8

About (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

(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 (PubChem CID 142369902) has the molecular formula C43H30N10 and a molecular weight of 686.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142369902
Molecular FormulaC43H30N10
Molecular Weight686.78 g/mol
Exact Mass686.27
IUPAC Name(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
SMILESC/C=C(\C=N\CC)c1nc(-c2cccnc2)nc(-c2ccc3ccc4c(-c5nc(-c6cccnc6)nc(-c6cccnc6)n5)ccc5ccc2c3c54)n1
InChIInChI=1S/C43H30N10/c1-3-26(22-44-4-2)38-48-39(29-8-5-19-45-23-29)51-42(50-38)34-17-13-27-12-16-33-35(18-14-28-11-15-32(34)36(27)37(28)33)43-52-40(30-9-6-20-46-24-30)49-41(53-43)31-10-7-21-47-25-31/h3,5-25H,4H2,1-2H3/b26-3+,44-22+
InChIKeyQRCIDVCCDLNFGH-IVKOMDDTSA-N
XLogP8.97
TPSA128.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-pyren-1-ylpyridine
CID 58924967
8-[4-[6-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 146230730
2-(4-naphthalen-1-ylphenyl)-4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264883
8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
CID 146230726
(Z)-prop-1-en-1-amine;3-[8-(4-pyridin-3-ylphenyl)pyren-1-yl]pyridine
CID 144553772
(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine
CID 144553838
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine
CID 146230581
2-phenyl-4-pyren-1-yl-6-(2-pyridin-2-ylphenyl)-1,3,5-triazine;2-phenyl-4-pyren-1-yl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine;2-phenyl-4-pyren-1-yl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine;2-phenyl-4-pyren-1-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 158200788
8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
CID 146230600
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264408
3-phenanthren-1-ylpyridine;2-[4-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]pyridine
CID 144553841

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(\C=N\CC)c1nc(-c2cccnc2)nc(-c2ccc3ccc4c(-c5nc(-c6cccnc6)nc(-c6cccnc6)n5)ccc5ccc2c3c54)n1.
What is the InChIKey of (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?
The InChIKey is QRCIDVCCDLNFGH-IVKOMDDTSA-N. The full InChI is InChI=1S/C43H30N10/c1-3-26(22-44-4-2)38-48-39(29-8-5-19-45-23-29)51-42(50-38)34-17-13-27-12-16-33-35(18-14-28-11-15-32(34)36(27)37(28)33)43-52-40(30-9-6-20-46-24-30)49-41(53-43)31-10-7-21-47-25-31/h3,5-25H,4H2,1-2H3/b26-3+,44-22+.
What are the key properties of (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?
(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 has a molecular weight of 686.78 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142369902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).