2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine

C48H40N4 — CID 153434765

IUPAC2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine
SMILESC(=C\C1CC(/C=C\c2ccc(-c3ccccn3)cc2)CC(c2ccccc2-c2ccc(-c3ncccn3)cc2)C1)\c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C48H40N4/c1-2-9-45(44(8-1)39-24-26-42(27-25-39)48-51-30-7-31-52-48)43-33-37(14-12-35-16-20-40(21-17-35)46-10-3-5-28-49-46)32-38(34-43)15-13-36-18-22-41(23-19-36)47-11-4-6-29-50-47/h1-31,37-38,43H,32-34H2/b14-12-,15-13-
InChIKeyUGGMDOTWHHCMRW-DZDAAMPGSA-N
MW672.88 g/mol
LogP11.86
Rot. Bonds9

About 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine

2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine (PubChem CID 153434765) has the molecular formula C48H40N4 and a molecular weight of 672.88 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine
PubChem CID153434765
Molecular FormulaC48H40N4
Molecular Weight672.88 g/mol
Exact Mass672.33
IUPAC Name2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine
SMILESC(=C\C1CC(/C=C\c2ccc(-c3ccccn3)cc2)CC(c2ccccc2-c2ccc(-c3ncccn3)cc2)C1)\c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C48H40N4/c1-2-9-45(44(8-1)39-24-26-42(27-25-39)48-51-30-7-31-52-48)43-33-37(14-12-35-16-20-40(21-17-35)46-10-3-5-28-49-46)32-38(34-43)15-13-36-18-22-41(23-19-36)47-11-4-6-29-50-47/h1-31,37-38,43H,32-34H2/b14-12-,15-13-
InChIKeyUGGMDOTWHHCMRW-DZDAAMPGSA-N
XLogP11.86
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
CID 153448970
5-[2-[3,5-bis[2-[6-(3-bromophenyl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-[6-(3-bromophenyl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]phenyl]pyrimidine
CID 153448944
5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(rhodium(3+))
CID 153449012
5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
CID 153448937
2-[4-(3-chloroprop-1-enyl)phenyl]pyridine
CID 169478068
N-[3,5-bis[methyl-(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]-N-methyl-4-pyridin-2-ylbenzamide
CID 134179299
O-[(E)-3-(4-pyridin-2-ylphenyl)prop-2-enyl]hydroxylamine
CID 22631257
(4-pyridin-2-ylphenyl)methylidenehydrazine
CID 67924513
2,5-bis[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]pyrazine
CID 138744264
2-[4-[4-[4-(4-fluorophenyl)phenyl]phenyl]phenyl]pyridine
CID 171056601
2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 164936862
2-(3,5-dipyridin-2-ylphenyl)-4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 118582359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine?
The IUPAC name of 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine (CID 153434765) is 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine?
The canonical SMILES for 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine is C(=C\C1CC(/C=C\c2ccc(-c3ccccn3)cc2)CC(c2ccccc2-c2ccc(-c3ncccn3)cc2)C1)\c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine?
The InChIKey is UGGMDOTWHHCMRW-DZDAAMPGSA-N. The full InChI is InChI=1S/C48H40N4/c1-2-9-45(44(8-1)39-24-26-42(27-25-39)48-51-30-7-31-52-48)43-33-37(14-12-35-16-20-40(21-17-35)46-10-3-5-28-49-46)32-38(34-43)15-13-36-18-22-41(23-19-36)47-11-4-6-29-50-47/h1-31,37-38,43H,32-34H2/b14-12-,15-13-.
What are the key properties of 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine?
2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine has a molecular weight of 672.88 g/mol, XLogP of 11.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylphenyl)ethenyl]cyclohexyl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 153434765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).