5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol

C30H32N4O4 — CID 153497972

IUPAC5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol
SMILESNc1ccc(C2(c3ccc(N)cc3O)CCC(c3ccc(N)cc3O)(c3ccc(N)cc3O)CC2)c(O)c1
InChIInChI=1S/C30H32N4O4/c31-17-1-5-21(25(35)13-17)29(22-6-2-18(32)14-26(22)36)9-11-30(12-10-29,23-7-3-19(33)15-27(23)37)24-8-4-20(34)16-28(24)38/h1-8,13-16,35-38H,9-12,31-34H2
InChIKeyZGQBREZZKIMRKU-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.68
Rot. Bonds4

About 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol

5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol (PubChem CID 153497972) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol.

Molecular Properties

Compound Name5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol
PubChem CID153497972
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol
SMILESNc1ccc(C2(c3ccc(N)cc3O)CCC(c3ccc(N)cc3O)(c3ccc(N)cc3O)CC2)c(O)c1
InChIInChI=1S/C30H32N4O4/c31-17-1-5-21(25(35)13-17)29(22-6-2-18(32)14-26(22)36)9-11-30(12-10-29,23-7-3-19(33)15-27(23)37)24-8-4-20(34)16-28(24)38/h1-8,13-16,35-38H,9-12,31-34H2
InChIKeyZGQBREZZKIMRKU-UHFFFAOYSA-N
XLogP4.68
TPSA185.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 54.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol?
The IUPAC name of 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol (CID 153497972) is 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol.
What is the SMILES notation for 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol?
The canonical SMILES for 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol is Nc1ccc(C2(c3ccc(N)cc3O)CCC(c3ccc(N)cc3O)(c3ccc(N)cc3O)CC2)c(O)c1.
What is the InChIKey of 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol?
The InChIKey is ZGQBREZZKIMRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c31-17-1-5-21(25(35)13-17)29(22-6-2-18(32)14-26(22)36)9-11-30(12-10-29,23-7-3-19(33)15-27(23)37)24-8-4-20(34)16-28(24)38/h1-8,13-16,35-38H,9-12,31-34H2.
What are the key properties of 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol?
5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol has a molecular weight of 512.61 g/mol, XLogP of 4.68, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1,4,4-tris(4-amino-2-hydroxyphenyl)cyclohexyl]phenol is sourced from PubChem (CID 153497972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).