6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane

C57H92N4O10 — CID 90716451

IUPAC6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane
SMILESC=C1C(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc2ccccc2)OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc2ccccc2)OC(=O)C(CC(C)C)N1C.CC.CC
InChIInChI=1S/C53H80N4O10.2C2H6/c1-33(2)26-42-50(60)66-46(30-40-22-18-16-19-23-40)48(58)57(15)45(29-36(7)8)52(62)65-39(11)38(10)55(13)43(27-34(3)4)53(63)67-47(31-41-24-20-17-21-25-41)49(59)56(14)44(28-35(5)6)51(61)64-37(9)32-54(42)12;2*1-2/h16-25,33-37,39,42-47H,10,26-32H2,1-9,11-15H3;2*1-2H3
InChIKeyDZYVPVQFPJXRDU-UHFFFAOYSA-N
MW993.38 g/mol
LogP9.18
Rot. Bonds12

About 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane

6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane (PubChem CID 90716451) has the molecular formula C57H92N4O10 and a molecular weight of 993.38 g/mol. Its IUPAC name is 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane.

Molecular Properties

Compound Name6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane
PubChem CID90716451
Molecular FormulaC57H92N4O10
Molecular Weight993.38 g/mol
Exact Mass992.68
IUPAC Name6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane
SMILESC=C1C(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc2ccccc2)OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc2ccccc2)OC(=O)C(CC(C)C)N1C.CC.CC
InChIInChI=1S/C53H80N4O10.2C2H6/c1-33(2)26-42-50(60)66-46(30-40-22-18-16-19-23-40)48(58)57(15)45(29-36(7)8)52(62)65-39(11)38(10)55(13)43(27-34(3)4)53(63)67-47(31-41-24-20-17-21-25-41)49(59)56(14)44(28-35(5)6)51(61)64-37(9)32-54(42)12;2*1-2/h16-25,33-37,39,42-47H,10,26-32H2,1-9,11-15H3;2*1-2H3
InChIKeyDZYVPVQFPJXRDU-UHFFFAOYSA-N
XLogP9.18
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.38
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane?
The IUPAC name of 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane (CID 90716451) is 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane.
What is the SMILES notation for 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane?
The canonical SMILES for 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane is C=C1C(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc2ccccc2)OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc2ccccc2)OC(=O)C(CC(C)C)N1C.CC.CC.
What is the InChIKey of 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane?
The InChIKey is DZYVPVQFPJXRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H80N4O10.2C2H6/c1-33(2)26-42-50(60)66-46(30-40-22-18-16-19-23-40)48(58)57(15)45(29-36(7)8)52(62)65-39(11)38(10)55(13)43(27-34(3)4)53(63)67-47(31-41-24-20-17-21-25-41)49(59)56(14)44(28-35(5)6)51(61)64-37(9)32-54(42)12;2*1-2/h16-25,33-37,39,42-47H,10,26-32H2,1-9,11-15H3;2*1-2H3.
What are the key properties of 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane?
6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane has a molecular weight of 993.38 g/mol, XLogP of 9.18, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-11-methylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone;ethane is sourced from PubChem (CID 90716451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).