11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol

C36H56N4O2 — CID 142541292

IUPAC11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol
SMILESCN1CCCN(C)Cc2cc(C(C)(C)C)cc(c2O)/C=N/C(C)(C)CC(C)(C)/N=C\c2cc(C(C)(C)C)cc(c2O)C1
InChIInChI=1S/C36H56N4O2/c1-33(2,3)29-16-25-20-37-35(7,8)24-36(9,10)38-21-26-17-30(34(4,5)6)19-28(32(26)42)23-40(12)15-13-14-39(11)22-27(18-29)31(25)41/h16-21,41-42H,13-15,22-24H2,1-12H3/b37-20-,38-21+
InChIKeyNFGHCTODXDZPLC-LCDUDMKWSA-N
MW576.87 g/mol
LogP7.45
Rot. Bonds

About 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol

11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol (PubChem CID 142541292) has the molecular formula C36H56N4O2 and a molecular weight of 576.87 g/mol. Its IUPAC name is 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol.

Molecular Properties

Compound Name11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol
PubChem CID142541292
Molecular FormulaC36H56N4O2
Molecular Weight576.87 g/mol
Exact Mass576.44
IUPAC Name11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol
SMILESCN1CCCN(C)Cc2cc(C(C)(C)C)cc(c2O)/C=N/C(C)(C)CC(C)(C)/N=C\c2cc(C(C)(C)C)cc(c2O)C1
InChIInChI=1S/C36H56N4O2/c1-33(2,3)29-16-25-20-37-35(7,8)24-36(9,10)38-21-26-17-30(34(4,5)6)19-28(32(26)42)23-40(12)15-13-14-39(11)22-27(18-29)31(25)41/h16-21,41-42H,13-15,22-24H2,1-12H3/b37-20-,38-21+
InChIKeyNFGHCTODXDZPLC-LCDUDMKWSA-N
XLogP7.45
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol?
The IUPAC name of 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol (CID 142541292) is 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol.
What is the SMILES notation for 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol?
The canonical SMILES for 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol is CN1CCCN(C)Cc2cc(C(C)(C)C)cc(c2O)/C=N/C(C)(C)CC(C)(C)/N=C\c2cc(C(C)(C)C)cc(c2O)C1.
What is the InChIKey of 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol?
The InChIKey is NFGHCTODXDZPLC-LCDUDMKWSA-N. The full InChI is InChI=1S/C36H56N4O2/c1-33(2,3)29-16-25-20-37-35(7,8)24-36(9,10)38-21-26-17-30(34(4,5)6)19-28(32(26)42)23-40(12)15-13-14-39(11)22-27(18-29)31(25)41/h16-21,41-42H,13-15,22-24H2,1-12H3/b37-20-,38-21+.
What are the key properties of 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol?
11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol has a molecular weight of 576.87 g/mol, XLogP of 7.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-ditert-butyl-4,4,6,6,15,19-hexamethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),21(25),22-octaene-25,26-diol is sourced from PubChem (CID 142541292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).