N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine

C48H41N5 — CID 130184206

IUPACN-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine
SMILESC=C/C(=N\C(=C/Cc1cc(-c2ccc(-c3nc(C)cc(C)n3)cc2)cc(-c2ccc(-c3nc(C)cc(C)n3)cc2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H41N5/c1-6-45(39-13-9-7-10-14-39)53-46(40-15-11-8-12-16-40)26-17-36-29-43(37-18-22-41(23-19-37)47-49-32(2)27-33(3)50-47)31-44(30-36)38-20-24-42(25-21-38)48-51-34(4)28-35(5)52-48/h6-16,18-31H,1,17H2,2-5H3/b46-26-,53-45+
InChIKeyBWUPJBHHKJVNFO-IMHHIQASSA-N
MW687.89 g/mol
LogP11.43
Rot. Bonds10

About N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine

N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine (PubChem CID 130184206) has the molecular formula C48H41N5 and a molecular weight of 687.89 g/mol. Its IUPAC name is N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine.

Molecular Properties

Compound NameN-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine
PubChem CID130184206
Molecular FormulaC48H41N5
Molecular Weight687.89 g/mol
Exact Mass687.34
IUPAC NameN-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine
SMILESC=C/C(=N\C(=C/Cc1cc(-c2ccc(-c3nc(C)cc(C)n3)cc2)cc(-c2ccc(-c3nc(C)cc(C)n3)cc2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H41N5/c1-6-45(39-13-9-7-10-14-39)53-46(40-15-11-8-12-16-40)26-17-36-29-43(37-18-22-41(23-19-37)47-49-32(2)27-33(3)50-47)31-44(30-36)38-20-24-42(25-21-38)48-51-34(4)28-35(5)52-48/h6-16,18-31H,1,17H2,2-5H3/b46-26-,53-45+
InChIKeyBWUPJBHHKJVNFO-IMHHIQASSA-N
XLogP11.43
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-4,6-dimethylpyrimidine
CID 129292621
2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 139518001
2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 122416438
4,6-dimethyl-2-phenylpyrimidine;methane
CID 159318650
6-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline
CID 144734250
N-benzyl-N,6-dimethyl-2-phenylpyrimidin-4-amine
CID 746584
N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine
CID 123923571
2-(3,5-diphenylphenyl)-4-[3-phenyl-5-(3-prop-2-enylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine
CID 139518038
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
2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118895278
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
CID 144734447
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine?
The IUPAC name of N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine (CID 130184206) is N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine.
What is the SMILES notation for N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine?
The canonical SMILES for N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine is C=C/C(=N\C(=C/Cc1cc(-c2ccc(-c3nc(C)cc(C)n3)cc2)cc(-c2ccc(-c3nc(C)cc(C)n3)cc2)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine?
The InChIKey is BWUPJBHHKJVNFO-IMHHIQASSA-N. The full InChI is InChI=1S/C48H41N5/c1-6-45(39-13-9-7-10-14-39)53-46(40-15-11-8-12-16-40)26-17-36-29-43(37-18-22-41(23-19-37)47-49-32(2)27-33(3)50-47)31-44(30-36)38-20-24-42(25-21-38)48-51-34(4)28-35(5)52-48/h6-16,18-31H,1,17H2,2-5H3/b46-26-,53-45+.
What are the key properties of N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine?
N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine has a molecular weight of 687.89 g/mol, XLogP of 11.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3,5-bis[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-1-phenylprop-1-enyl]-1-phenylprop-2-en-1-imine is sourced from PubChem (CID 130184206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).