2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile

C56H44N6 — CID 130392455

IUPAC2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile
SMILESC=C/C=C(\C=C/C)c1nc(-c2ccc(C(C)(c3ccccc3)c3ccc(-c4nc(C(/C=C\C)=C/C=C)c(C#N)c(-c5ccccc5)n4)cc3)cc2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C56H44N6/c1-6-19-39(20-7-2)50-48(37-57)52(41-23-13-10-14-24-41)61-54(59-50)43-29-33-46(34-30-43)56(5,45-27-17-12-18-28-45)47-35-31-44(32-36-47)55-60-51(40(21-8-3)22-9-4)49(38-58)53(62-55)42-25-15-11-16-26-42/h6-36H,1,3H2,2,4-5H3/b20-7-,22-9-,39-19+,40-21+
InChIKeyUIJXFXNIKZHXPB-PTHDYULQSA-N
MW801.01 g/mol
LogP13.32
Rot. Bonds13

About 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile

2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile (PubChem CID 130392455) has the molecular formula C56H44N6 and a molecular weight of 801.01 g/mol. Its IUPAC name is 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile
PubChem CID130392455
Molecular FormulaC56H44N6
Molecular Weight801.01 g/mol
Exact Mass800.36
IUPAC Name2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile
SMILESC=C/C=C(\C=C/C)c1nc(-c2ccc(C(C)(c3ccccc3)c3ccc(-c4nc(C(/C=C\C)=C/C=C)c(C#N)c(-c5ccccc5)n4)cc3)cc2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C56H44N6/c1-6-19-39(20-7-2)50-48(37-57)52(41-23-13-10-14-24-41)61-54(59-50)43-29-33-46(34-30-43)56(5,45-27-17-12-18-28-45)47-35-31-44(32-36-47)55-60-51(40(21-8-3)22-9-4)49(38-58)53(62-55)42-25-15-11-16-26-42/h6-36H,1,3H2,2,4-5H3/b20-7-,22-9-,39-19+,40-21+
InChIKeyUIJXFXNIKZHXPB-PTHDYULQSA-N
XLogP13.32
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine
CID 130392520
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[2-(4-naphthalen-1-ylphenyl)propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384885
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
CID 144884684
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 139376554
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795
2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 144713890
2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 134200193
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile
CID 66676027
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
1-(1,1-diphenylethyl)-4-phenylbenzene
CID 143113230

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile (CID 130392455) is 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile is C=C/C=C(\C=C/C)c1nc(-c2ccc(C(C)(c3ccccc3)c3ccc(-c4nc(C(/C=C\C)=C/C=C)c(C#N)c(-c5ccccc5)n4)cc3)cc2)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is UIJXFXNIKZHXPB-PTHDYULQSA-N. The full InChI is InChI=1S/C56H44N6/c1-6-19-39(20-7-2)50-48(37-57)52(41-23-13-10-14-24-41)61-54(59-50)43-29-33-46(34-30-43)56(5,45-27-17-12-18-28-45)47-35-31-44(32-36-47)55-60-51(40(21-8-3)22-9-4)49(38-58)53(62-55)42-25-15-11-16-26-42/h6-36H,1,3H2,2,4-5H3/b20-7-,22-9-,39-19+,40-21+.
What are the key properties of 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile?
2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 801.01 g/mol, XLogP of 13.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 130392455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).