2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine

C46H39N5 — CID 144772412

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine
SMILESC/C=C\C(=C/CC)c1cc(NC)cc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)n1
InChIInChI=1S/C46H39N5/c1-4-15-35(16-5-2)42-30-41(47-3)31-43(48-42)39-27-38(34-25-23-33(24-26-34)32-17-9-6-10-18-32)28-40(29-39)46-50-44(36-19-11-7-12-20-36)49-45(51-46)37-21-13-8-14-22-37/h4,6-31H,5H2,1-3H3,(H,47,48)/b15-4-,35-16+
InChIKeyILDBEJGIGZKSJW-UAYDGTQSSA-N
MW661.85 g/mol
LogP11.68
Rot. Bonds10

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine (PubChem CID 144772412) has the molecular formula C46H39N5 and a molecular weight of 661.85 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine
PubChem CID144772412
Molecular FormulaC46H39N5
Molecular Weight661.85 g/mol
Exact Mass661.32
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine
SMILESC/C=C\C(=C/CC)c1cc(NC)cc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)n1
InChIInChI=1S/C46H39N5/c1-4-15-35(16-5-2)42-30-41(47-3)31-43(48-42)39-27-38(34-25-23-33(24-26-34)32-17-9-6-10-18-32)28-40(29-39)46-50-44(36-19-11-7-12-20-36)49-45(51-46)37-21-13-8-14-22-37/h4,6-31H,5H2,1-3H3,(H,47,48)/b15-4-,35-16+
InChIKeyILDBEJGIGZKSJW-UAYDGTQSSA-N
XLogP11.68
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
CID 145452765
2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine
CID 143250772
N-methyl-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]aniline
CID 143239958
acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline
CID 143239809
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4-phenyl-6-[4-(9-phenyl-9-pyridin-2-ylfluoren-3-yl)phenyl]pyridine
CID 142385134
ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene
CID 145452849
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296
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
4-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159273767
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163630452
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
5-[6-[3,5-bis(methylamino)phenyl]-2-phenylpyrimidin-4-yl]-3-N-methylbenzene-1,3-diamine
CID 143240013

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine (CID 144772412) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine is C/C=C\C(=C/CC)c1cc(NC)cc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)n1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine?
The InChIKey is ILDBEJGIGZKSJW-UAYDGTQSSA-N. The full InChI is InChI=1S/C46H39N5/c1-4-15-35(16-5-2)42-30-41(47-3)31-43(48-42)39-27-38(34-25-23-33(24-26-34)32-17-9-6-10-18-32)28-40(29-39)46-50-44(36-19-11-7-12-20-36)49-45(51-46)37-21-13-8-14-22-37/h4,6-31H,5H2,1-3H3,(H,47,48)/b15-4-,35-16+.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine has a molecular weight of 661.85 g/mol, XLogP of 11.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine is sourced from PubChem (CID 144772412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).