2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol

C54H66N6O4 — CID 10509811

IUPAC2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol
SMILESCc1cc(C)c(O)c(CN2CCN(Cc3cc(C)cc(C)c3O)Cc3cccc(n3)CN(Cc3cc(C)cc(C)c3O)CCN(Cc3cc(C)cc(C)c3O)Cc3cccc(n3)C2)c1
InChIInChI=1S/C54H66N6O4/c1-35-19-39(5)51(61)43(23-35)27-57-15-16-58(28-44-24-36(2)20-40(6)52(44)62)32-49-13-10-14-50(56-49)34-60(30-46-26-38(4)22-42(8)54(46)64)18-17-59(33-48-12-9-11-47(31-57)55-48)29-45-25-37(3)21-41(7)53(45)63/h9-14,19-26,61-64H,15-18,27-34H2,1-8H3
InChIKeyMLDUJRXPSDLXDX-UHFFFAOYSA-N
MW863.16 g/mol
LogP9.49
Rot. Bonds8

About 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol

2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol (PubChem CID 10509811) has the molecular formula C54H66N6O4 and a molecular weight of 863.16 g/mol. Its IUPAC name is 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol
PubChem CID10509811
Molecular FormulaC54H66N6O4
Molecular Weight863.16 g/mol
Exact Mass862.51
IUPAC Name2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol
SMILESCc1cc(C)c(O)c(CN2CCN(Cc3cc(C)cc(C)c3O)Cc3cccc(n3)CN(Cc3cc(C)cc(C)c3O)CCN(Cc3cc(C)cc(C)c3O)Cc3cccc(n3)C2)c1
InChIInChI=1S/C54H66N6O4/c1-35-19-39(5)51(61)43(23-35)27-57-15-16-58(28-44-24-36(2)20-40(6)52(44)62)32-49-13-10-14-50(56-49)34-60(30-46-26-38(4)22-42(8)54(46)64)18-17-59(33-48-12-9-11-47(31-57)55-48)29-45-25-37(3)21-41(7)53(45)63/h9-14,19-26,61-64H,15-18,27-34H2,1-8H3
InChIKeyMLDUJRXPSDLXDX-UHFFFAOYSA-N
XLogP9.49
TPSA119.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.16
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol?
The IUPAC name of 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol (CID 10509811) is 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol.
What is the SMILES notation for 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol?
The canonical SMILES for 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol is Cc1cc(C)c(O)c(CN2CCN(Cc3cc(C)cc(C)c3O)Cc3cccc(n3)CN(Cc3cc(C)cc(C)c3O)CCN(Cc3cc(C)cc(C)c3O)Cc3cccc(n3)C2)c1.
What is the InChIKey of 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol?
The InChIKey is MLDUJRXPSDLXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N6O4/c1-35-19-39(5)51(61)43(23-35)27-57-15-16-58(28-44-24-36(2)20-40(6)52(44)62)32-49-13-10-14-50(56-49)34-60(30-46-26-38(4)22-42(8)54(46)64)18-17-59(33-48-12-9-11-47(31-57)55-48)29-45-25-37(3)21-41(7)53(45)63/h9-14,19-26,61-64H,15-18,27-34H2,1-8H3.
What are the key properties of 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol?
2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol has a molecular weight of 863.16 g/mol, XLogP of 9.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol is sourced from PubChem (CID 10509811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).