5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene

C56H52 — CID 140650188

IUPAC5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
SMILESCCCCCCCCc1c2cc3c(cc2c(CCCCCCCC)c2c4cccc5cccc(c12)c54)c1ccc2c4c(ccc3c41)-c1cc3ccccc3cc1-2
InChIInChI=1S/C56H52/c1-3-5-7-9-11-13-23-38-48-33-50-42-29-27-40-46-31-36-19-15-16-20-37(36)32-47(46)41-28-30-43(54(42)53(40)41)51(50)34-49(48)39(24-14-12-10-8-6-4-2)56-45-26-18-22-35-21-17-25-44(52(35)45)55(38)56/h15-22,25-34H,3-14,23-24H2,1-2H3
InChIKeyJABHGTVOHZHHDV-UHFFFAOYSA-N
MW725.03 g/mol
LogP17.24
Rot. Bonds14

About 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene

5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene (PubChem CID 140650188) has the molecular formula C56H52 and a molecular weight of 725.03 g/mol. Its IUPAC name is 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene.

Molecular Properties

Compound Name5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
PubChem CID140650188
Molecular FormulaC56H52
Molecular Weight725.03 g/mol
Exact Mass724.41
IUPAC Name5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
SMILESCCCCCCCCc1c2cc3c(cc2c(CCCCCCCC)c2c4cccc5cccc(c12)c54)c1ccc2c4c(ccc3c41)-c1cc3ccccc3cc1-2
InChIInChI=1S/C56H52/c1-3-5-7-9-11-13-23-38-48-33-50-42-29-27-40-46-31-36-19-15-16-20-37(36)32-47(46)41-28-30-43(54(42)53(40)41)51(50)34-49(48)39(24-14-12-10-8-6-4-2)56-45-26-18-22-35-21-17-25-44(52(35)45)55(38)56/h15-22,25-34H,3-14,23-24H2,1-2H3
InChIKeyJABHGTVOHZHHDV-UHFFFAOYSA-N
XLogP17.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene?
The IUPAC name of 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene (CID 140650188) is 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene.
What is the SMILES notation for 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene?
The canonical SMILES for 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene is CCCCCCCCc1c2cc3c(cc2c(CCCCCCCC)c2c4cccc5cccc(c12)c54)c1ccc2c4c(ccc3c41)-c1cc3ccccc3cc1-2.
What is the InChIKey of 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene?
The InChIKey is JABHGTVOHZHHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52/c1-3-5-7-9-11-13-23-38-48-33-50-42-29-27-40-46-31-36-19-15-16-20-37(36)32-47(46)41-28-30-43(54(42)53(40)41)51(50)34-49(48)39(24-14-12-10-8-6-4-2)56-45-26-18-22-35-21-17-25-44(52(35)45)55(38)56/h15-22,25-34H,3-14,23-24H2,1-2H3.
What are the key properties of 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene?
5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene has a molecular weight of 725.03 g/mol, XLogP of 17.24, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene is sourced from PubChem (CID 140650188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).