(25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene

C54H72O4 — CID 134983279

IUPAC(25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene
SMILESCCOCCc1c2cc3cc1Cc1cc(C(C)(C)C)cc(c1CCOCC)Cc1cc(cc(c1CCOCC)Cc1cc(C(C)(C)C)cc(c1CCOCC)C2)/C=C\3
InChIInChI=1S/C54H72O4/c1-11-55-21-17-49-39-25-37-15-16-38-27-41(31-45-35-47(53(5,6)7)33-43(29-39)51(45)19-23-57-13-3)50(18-22-56-12-2)42(28-38)32-46-36-48(54(8,9)10)34-44(30-40(49)26-37)52(46)20-24-58-14-4/h15-16,25-28,33-36H,11-14,17-24,29-32H2,1-10H3/b16-15-
InChIKeyXFMBEPYZKKLVBY-NXVVXOECSA-N
MW785.17 g/mol
LogP11.76
Rot. Bonds16

About (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene

(25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene (PubChem CID 134983279) has the molecular formula C54H72O4 and a molecular weight of 785.17 g/mol. Its IUPAC name is (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene.

Molecular Properties

Compound Name(25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene
PubChem CID134983279
Molecular FormulaC54H72O4
Molecular Weight785.17 g/mol
Exact Mass784.54
IUPAC Name(25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene
SMILESCCOCCc1c2cc3cc1Cc1cc(C(C)(C)C)cc(c1CCOCC)Cc1cc(cc(c1CCOCC)Cc1cc(C(C)(C)C)cc(c1CCOCC)C2)/C=C\3
InChIInChI=1S/C54H72O4/c1-11-55-21-17-49-39-25-37-15-16-38-27-41(31-45-35-47(53(5,6)7)33-43(29-39)51(45)19-23-57-13-3)50(18-22-56-12-2)42(28-38)32-46-36-48(54(8,9)10)34-44(30-40(49)26-37)52(46)20-24-58-14-4/h15-16,25-28,33-36H,11-14,17-24,29-32H2,1-10H3/b16-15-
InChIKeyXFMBEPYZKKLVBY-NXVVXOECSA-N
XLogP11.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.17
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene?
The IUPAC name of (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene (CID 134983279) is (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene.
What is the SMILES notation for (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene?
The canonical SMILES for (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene is CCOCCc1c2cc3cc1Cc1cc(C(C)(C)C)cc(c1CCOCC)Cc1cc(cc(c1CCOCC)Cc1cc(C(C)(C)C)cc(c1CCOCC)C2)/C=C\3.
What is the InChIKey of (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene?
The InChIKey is XFMBEPYZKKLVBY-NXVVXOECSA-N. The full InChI is InChI=1S/C54H72O4/c1-11-55-21-17-49-39-25-37-15-16-38-27-41(31-45-35-47(53(5,6)7)33-43(29-39)51(45)19-23-57-13-3)50(18-22-56-12-2)42(28-38)32-46-36-48(54(8,9)10)34-44(30-40(49)26-37)52(46)20-24-58-14-4/h15-16,25-28,33-36H,11-14,17-24,29-32H2,1-10H3/b16-15-.
What are the key properties of (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene?
(25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene has a molecular weight of 785.17 g/mol, XLogP of 11.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (25Z)-7,19-ditert-butyl-27,28,29,30-tetrakis(2-ethoxyethyl)hexacyclo[11.11.2.13,23.15,9.111,15.117,21]triaconta-1(24),2,5,7,9(30),11,13,15(29),17(28),18,20,23(27),25-tridecaene is sourced from PubChem (CID 134983279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).