3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol

C78H84N6O11 — CID 165088934

IUPAC3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol
SMILESCC(C)C.CC(C)C.Oc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1cccc(Nc2nc(Nc3cccc(O)c3)nc(Nc3cccc(O)c3)n2)c1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C21H18N6O3.C19H16O3.5C6H6O.2C4H10/c28-16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(29)11-14)27-21(26-19)24-15-6-3-9-18(30)12-15;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;5*7-6-4-2-1-3-5-6;2*1-4(2)3/h1-12,28-30H,(H3,22,23,24,25,26,27);1-12,19-22H;5*1-5,7H;2*4H,1-3H3
InChIKeyWJHPDBIFIUUVSR-UHFFFAOYSA-N
MW1281.56 g/mol
LogP18.49
Rot. Bonds9

About 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol

3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol (PubChem CID 165088934) has the molecular formula C78H84N6O11 and a molecular weight of 1281.56 g/mol. Its IUPAC name is 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol.

Molecular Properties

Compound Name3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol
PubChem CID165088934
Molecular FormulaC78H84N6O11
Molecular Weight1281.56 g/mol
Exact Mass1280.62
IUPAC Name3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol
SMILESCC(C)C.CC(C)C.Oc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1cccc(Nc2nc(Nc3cccc(O)c3)nc(Nc3cccc(O)c3)n2)c1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C21H18N6O3.C19H16O3.5C6H6O.2C4H10/c28-16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(29)11-14)27-21(26-19)24-15-6-3-9-18(30)12-15;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;5*7-6-4-2-1-3-5-6;2*1-4(2)3/h1-12,28-30H,(H3,22,23,24,25,26,27);1-12,19-22H;5*1-5,7H;2*4H,1-3H3
InChIKeyWJHPDBIFIUUVSR-UHFFFAOYSA-N
XLogP18.49
TPSA297.29 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.56
LogP ≤ 518.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[[4-methyl-6-[3-(methylamino)anilino]-1,3,5-triazin-2-yl]amino]phenol
CID 123576120
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
3-[[4-(2-hydroxyethylamino)quinazolin-2-yl]amino]phenol chloride
CID 53351223
3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenol
CID 90254949
4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol
CID 741703
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
2-[[4-chloro-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]naphthalen-1-ol
CID 171400055
N-phenyl-4,6-di(propan-2-yl)pyrimidin-2-amine
CID 104609384
3-[(2-chloroquinazolin-4-yl)amino]phenol
CID 22692943
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]phenol
CID 91963240
3-[(4-amino-1,3,5-triazin-2-yl)amino]phenol
CID 4125292
2-anilino-4,6-dimethylpyrimidin-5-ol
CID 45097442

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol?
The IUPAC name of 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) is 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol.
What is the SMILES notation for 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol?
The canonical SMILES for 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol is CC(C)C.CC(C)C.Oc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1cccc(Nc2nc(Nc3cccc(O)c3)nc(Nc3cccc(O)c3)n2)c1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol?
The InChIKey is WJHPDBIFIUUVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3.C19H16O3.5C6H6O.2C4H10/c28-16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(29)11-14)27-21(26-19)24-15-6-3-9-18(30)12-15;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;5*7-6-4-2-1-3-5-6;2*1-4(2)3/h1-12,28-30H,(H3,22,23,24,25,26,27);1-12,19-22H;5*1-5,7H;2*4H,1-3H3.
What are the key properties of 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol?
3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol has a molecular weight of 1281.56 g/mol, XLogP of 18.49, 9 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol is sourced from PubChem (CID 165088934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).