3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol

C38H32N10O4 — CID 159987030

IUPAC3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol
SMILESOc1cccc(Cc2nc(Nc3cccc(O)c3)nc(Nc3cccc(Cc4nc(Nc5cccc(O)c5)nc(Nc5cccc(O)c5)n4)c3)n2)c1
InChIInChI=1S/C38H32N10O4/c49-29-12-2-7-24(17-29)19-34-45-35(47-38(46-34)42-28-11-5-15-32(52)22-28)39-25-8-1-6-23(16-25)18-33-43-36(40-26-9-3-13-30(50)20-26)48-37(44-33)41-27-10-4-14-31(51)21-27/h1-17,20-22,49-52H,18-19H2,(H2,39,42,45,46,47)(H2,40,41,43,44,48)
InChIKeyBESSUJNEKHIIIA-UHFFFAOYSA-N
MW692.74 g/mol
LogP7.03
Rot. Bonds12

About 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol

3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol (PubChem CID 159987030) has the molecular formula C38H32N10O4 and a molecular weight of 692.74 g/mol. Its IUPAC name is 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol
PubChem CID159987030
Molecular FormulaC38H32N10O4
Molecular Weight692.74 g/mol
Exact Mass692.26
IUPAC Name3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol
SMILESOc1cccc(Cc2nc(Nc3cccc(O)c3)nc(Nc3cccc(Cc4nc(Nc5cccc(O)c5)nc(Nc5cccc(O)c5)n4)c3)n2)c1
InChIInChI=1S/C38H32N10O4/c49-29-12-2-7-24(17-29)19-34-45-35(47-38(46-34)42-28-11-5-15-32(52)22-28)39-25-8-1-6-23(16-25)18-33-43-36(40-26-9-3-13-30(50)20-26)48-37(44-33)41-27-10-4-14-31(51)21-27/h1-17,20-22,49-52H,18-19H2,(H2,39,42,45,46,47)(H2,40,41,43,44,48)
InChIKeyBESSUJNEKHIIIA-UHFFFAOYSA-N
XLogP7.03
TPSA206.38 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500692.74
LogP ≤ 57.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-methyl-6-[3-(methylamino)anilino]-1,3,5-triazin-2-yl]amino]phenol
CID 123576120
2-N-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 71095114
2-[3-(3-hydroxyanilino)phenyl]acetic acid
CID 70009460
3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol
CID 165088934
3-[(3-hydroxyanilino)methyl]phenol
CID 21321439
N-(4-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 58090680
N-(4-bromophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 58090749
2-[[4-chloro-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]naphthalen-1-ol
CID 171400055
4,6-bis[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 123556531
3-[[5-fluoro-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenol
CID 22060886
[4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate
CID 159380757
3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 91965762

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol?
The IUPAC name of 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol (CID 159987030) is 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol is Oc1cccc(Cc2nc(Nc3cccc(O)c3)nc(Nc3cccc(Cc4nc(Nc5cccc(O)c5)nc(Nc5cccc(O)c5)n4)c3)n2)c1.
What is the InChIKey of 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol?
The InChIKey is BESSUJNEKHIIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N10O4/c49-29-12-2-7-24(17-29)19-34-45-35(47-38(46-34)42-28-11-5-15-32(52)22-28)39-25-8-1-6-23(16-25)18-33-43-36(40-26-9-3-13-30(50)20-26)48-37(44-33)41-27-10-4-14-31(51)21-27/h1-17,20-22,49-52H,18-19H2,(H2,39,42,45,46,47)(H2,40,41,43,44,48).
What are the key properties of 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol?
3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol has a molecular weight of 692.74 g/mol, XLogP of 7.03, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol is sourced from PubChem (CID 159987030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).