4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline

C87H114N6 — CID 11586243

IUPAC4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3nc(/C=C/c4ccc(/C=C/c5ccc(N(CCCCCC)CCCCCC)cc5)cc4)nc(/C=C/c4ccc(/C=C/c5ccc(N(CCCCCC)CCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C87H114N6/c1-7-13-19-25-67-91(68-26-20-14-8-2)82-58-49-79(50-59-82)46-37-73-31-40-76(41-32-73)55-64-85-88-86(65-56-77-42-33-74(34-43-77)38-47-80-51-60-83(61-52-80)92(69-27-21-15-9-3)70-28-22-16-10-4)90-87(89-85)66-57-78-44-35-75(36-45-78)39-48-81-53-62-84(63-54-81)93(71-29-23-17-11-5)72-30-24-18-12-6/h31-66H,7-30,67-72H2,1-6H3/b46-37+,47-38+,48-39+,64-55+,65-56+,66-57+
InChIKeyYJNBHMFOBOFXSC-DUTXCCDSSA-N
MW1243.91 g/mol
LogP24.80
Rot. Bonds45

About 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline

4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline (PubChem CID 11586243) has the molecular formula C87H114N6 and a molecular weight of 1243.91 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
PubChem CID11586243
Molecular FormulaC87H114N6
Molecular Weight1243.91 g/mol
Exact Mass1242.91
IUPAC Name4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3nc(/C=C/c4ccc(/C=C/c5ccc(N(CCCCCC)CCCCCC)cc5)cc4)nc(/C=C/c4ccc(/C=C/c5ccc(N(CCCCCC)CCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C87H114N6/c1-7-13-19-25-67-91(68-26-20-14-8-2)82-58-49-79(50-59-82)46-37-73-31-40-76(41-32-73)55-64-85-88-86(65-56-77-42-33-74(34-43-77)38-47-80-51-60-83(61-52-80)92(69-27-21-15-9-3)70-28-22-16-10-4)90-87(89-85)66-57-78-44-35-75(36-45-78)39-48-81-53-62-84(63-54-81)93(71-29-23-17-11-5)72-30-24-18-12-6/h31-66H,7-30,67-72H2,1-6H3/b46-37+,47-38+,48-39+,64-55+,65-56+,66-57+
InChIKeyYJNBHMFOBOFXSC-DUTXCCDSSA-N
XLogP24.80
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.91
LogP ≤ 524.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline (CID 11586243) is 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(/C=C/c3nc(/C=C/c4ccc(/C=C/c5ccc(N(CCCCCC)CCCCCC)cc5)cc4)nc(/C=C/c4ccc(/C=C/c5ccc(N(CCCCCC)CCCCCC)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline?
The InChIKey is YJNBHMFOBOFXSC-DUTXCCDSSA-N. The full InChI is InChI=1S/C87H114N6/c1-7-13-19-25-67-91(68-26-20-14-8-2)82-58-49-79(50-59-82)46-37-73-31-40-76(41-32-73)55-64-85-88-86(65-56-77-42-33-74(34-43-77)38-47-80-51-60-83(61-52-80)92(69-27-21-15-9-3)70-28-22-16-10-4)90-87(89-85)66-57-78-44-35-75(36-45-78)39-48-81-53-62-84(63-54-81)93(71-29-23-17-11-5)72-30-24-18-12-6/h31-66H,7-30,67-72H2,1-6H3/b46-37+,47-38+,48-39+,64-55+,65-56+,66-57+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline?
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline has a molecular weight of 1243.91 g/mol, XLogP of 24.80, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline is sourced from PubChem (CID 11586243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).