(2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine

C51H39N3 — CID 167005933

IUPAC(2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESC=C/C=C(\C=C)C1=NC(c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)c3)c2)=N[C@H](c2ccccc2)N1
InChIInChI=1S/C51H39N3/c1-3-15-36(4-2)49-52-50(43-20-12-7-13-21-43)54-51(53-49)45-23-14-22-44(32-45)48-34-46(41-28-24-39(25-29-41)37-16-8-5-9-17-37)33-47(35-48)42-30-26-40(27-31-42)38-18-10-6-11-19-38/h3-35,50H,1-2H2,(H,52,53,54)/b36-15+/t50-/m1/s1
InChIKeyBMAUDCKDWHAGKD-URKAYQAFSA-N
MW693.89 g/mol
LogP12.77
Rot. Bonds10

About (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine

(2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 167005933) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name(2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine
PubChem CID167005933
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name(2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESC=C/C=C(\C=C)C1=NC(c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)c3)c2)=N[C@H](c2ccccc2)N1
InChIInChI=1S/C51H39N3/c1-3-15-36(4-2)49-52-50(43-20-12-7-13-21-43)54-51(53-49)45-23-14-22-44(32-45)48-34-46(41-28-24-39(25-29-41)37-16-8-5-9-17-37)33-47(35-48)42-30-26-40(27-31-42)38-18-10-6-11-19-38/h3-35,50H,1-2H2,(H,52,53,54)/b36-15+/t50-/m1/s1
InChIKeyBMAUDCKDWHAGKD-URKAYQAFSA-N
XLogP12.77
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine (CID 167005933) is (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine is C=C/C=C(\C=C)C1=NC(c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)c3)c2)=N[C@H](c2ccccc2)N1.
What is the InChIKey of (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is BMAUDCKDWHAGKD-URKAYQAFSA-N. The full InChI is InChI=1S/C51H39N3/c1-3-15-36(4-2)49-52-50(43-20-12-7-13-21-43)54-51(53-49)45-23-14-22-44(32-45)48-34-46(41-28-24-39(25-29-41)37-16-8-5-9-17-37)33-47(35-48)42-30-26-40(27-31-42)38-18-10-6-11-19-38/h3-35,50H,1-2H2,(H,52,53,54)/b36-15+/t50-/m1/s1.
What are the key properties of (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine?
(2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 693.89 g/mol, XLogP of 12.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167005933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).