2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol

C38H40N12O2 — CID 66838275

IUPAC2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol
SMILESCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3)cc2)n1
InChIInChI=1S/C38H40N12O2/c1-49(23-25-51)37-45-33(39-29-9-5-3-6-10-29)43-35(47-37)41-31-19-15-27(16-20-31)13-14-28-17-21-32(22-18-28)42-36-44-34(40-30-11-7-4-8-12-30)46-38(48-36)50(2)24-26-52/h3-22,51-52H,23-26H2,1-2H3,(H2,39,41,43,45,47)(H2,40,42,44,46,48)
InChIKeyJMLNEXHTCUNIAQ-UHFFFAOYSA-N
MW696.82 g/mol
LogP6.06
Rot. Bonds16

About 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol

2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol (PubChem CID 66838275) has the molecular formula C38H40N12O2 and a molecular weight of 696.82 g/mol. Its IUPAC name is 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol
PubChem CID66838275
Molecular FormulaC38H40N12O2
Molecular Weight696.82 g/mol
Exact Mass696.34
IUPAC Name2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol
SMILESCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3)cc2)n1
InChIInChI=1S/C38H40N12O2/c1-49(23-25-51)37-45-33(39-29-9-5-3-6-10-29)43-35(47-37)41-31-19-15-27(16-20-31)13-14-28-17-21-32(22-18-28)42-36-44-34(40-30-11-7-4-8-12-30)46-38(48-36)50(2)24-26-52/h3-22,51-52H,23-26H2,1-2H3,(H2,39,41,43,45,47)(H2,40,42,44,46,48)
InChIKeyJMLNEXHTCUNIAQ-UHFFFAOYSA-N
XLogP6.06
TPSA172.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol?
The IUPAC name of 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol (CID 66838275) is 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol is CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3)cc2)n1.
What is the InChIKey of 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol?
The InChIKey is JMLNEXHTCUNIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N12O2/c1-49(23-25-51)37-45-33(39-29-9-5-3-6-10-29)43-35(47-37)41-31-19-15-27(16-20-31)13-14-28-17-21-32(22-18-28)42-36-44-34(40-30-11-7-4-8-12-30)46-38(48-36)50(2)24-26-52/h3-22,51-52H,23-26H2,1-2H3,(H2,39,41,43,45,47)(H2,40,42,44,46,48).
What are the key properties of 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol?
2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol has a molecular weight of 696.82 g/mol, XLogP of 6.06, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol is sourced from PubChem (CID 66838275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).