4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine

C44H58N6O9 — CID 158791512

IUPAC4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1.COCNC(OC)c1nc(N(COC)COC)nc(N(COC)COC)n1
InChIInChI=1S/C29H28O3.C15H30N6O6/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24;1-22-7-16-13(27-6)12-17-14(20(8-23-2)9-24-3)19-15(18-12)21(10-25-4)11-26-5/h4-19,30-32H,1-3H3;13,16H,7-11H2,1-6H3
InChIKeyISIIPBXCRWLBGO-UHFFFAOYSA-N
MW814.98 g/mol
LogP6.22
Rot. Bonds20

About 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine

4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 158791512) has the molecular formula C44H58N6O9 and a molecular weight of 814.98 g/mol. Its IUPAC name is 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine
PubChem CID158791512
Molecular FormulaC44H58N6O9
Molecular Weight814.98 g/mol
Exact Mass814.43
IUPAC Name4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1.COCNC(OC)c1nc(N(COC)COC)nc(N(COC)COC)n1
InChIInChI=1S/C29H28O3.C15H30N6O6/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24;1-22-7-16-13(27-6)12-17-14(20(8-23-2)9-24-3)19-15(18-12)21(10-25-4)11-26-5/h4-19,30-32H,1-3H3;13,16H,7-11H2,1-6H3
InChIKeyISIIPBXCRWLBGO-UHFFFAOYSA-N
XLogP6.22
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.98
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine (CID 158791512) is 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine is CC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1.COCNC(OC)c1nc(N(COC)COC)nc(N(COC)COC)n1.
What is the InChIKey of 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ISIIPBXCRWLBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O3.C15H30N6O6/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24;1-22-7-16-13(27-6)12-17-14(20(8-23-2)9-24-3)19-15(18-12)21(10-25-4)11-26-5/h4-19,30-32H,1-3H3;13,16H,7-11H2,1-6H3.
What are the key properties of 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine?
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 814.98 g/mol, XLogP of 6.22, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;6-[methoxy-(methoxymethylamino)methyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158791512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).