3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene

C60H48 — CID 159324779

IUPAC3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
SMILESCCCCCCCCCCCCc1cccc2c1c1c3ccccc3c3c4ccccc4c4c5ccccc5c5c6ccccc6c6c7ccccc7c2c2c6c5c4c3c12
InChIInChI=1S/C60H48/c1-2-3-4-5-6-7-8-9-10-11-23-36-24-22-35-47-48(36)54-46-34-21-20-33-45(46)52-42-30-17-16-29-41(42)50-39-27-14-12-25-37(39)49-38-26-13-15-28-40(38)51-43-31-18-19-32-44(43)53(47)59-57(51)55(49)56(50)58(52)60(54)59/h12-22,24-35H,2-11,23H2,1H3
InChIKeyLEFIRWIDIBHNPA-UHFFFAOYSA-N
MW769.04 g/mol
LogP18.30
Rot. Bonds11

About 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene

3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene (PubChem CID 159324779) has the molecular formula C60H48 and a molecular weight of 769.04 g/mol. Its IUPAC name is 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene.

Molecular Properties

Compound Name3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
PubChem CID159324779
Molecular FormulaC60H48
Molecular Weight769.04 g/mol
Exact Mass768.38
IUPAC Name3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
SMILESCCCCCCCCCCCCc1cccc2c1c1c3ccccc3c3c4ccccc4c4c5ccccc5c5c6ccccc6c6c7ccccc7c2c2c6c5c4c3c12
InChIInChI=1S/C60H48/c1-2-3-4-5-6-7-8-9-10-11-23-36-24-22-35-47-48(36)54-46-34-21-20-33-45(46)52-42-30-17-16-29-41(42)50-39-27-14-12-25-37(39)49-38-26-13-15-28-40(38)51-43-31-18-19-32-44(43)53(47)59-57(51)55(49)56(50)58(52)60(54)59/h12-22,24-35H,2-11,23H2,1H3
InChIKeyLEFIRWIDIBHNPA-UHFFFAOYSA-N
XLogP18.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene?
The IUPAC name of 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene (CID 159324779) is 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene.
What is the SMILES notation for 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene?
The canonical SMILES for 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene is CCCCCCCCCCCCc1cccc2c1c1c3ccccc3c3c4ccccc4c4c5ccccc5c5c6ccccc6c6c7ccccc7c2c2c6c5c4c3c12.
What is the InChIKey of 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene?
The InChIKey is LEFIRWIDIBHNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48/c1-2-3-4-5-6-7-8-9-10-11-23-36-24-22-35-47-48(36)54-46-34-21-20-33-45(46)52-42-30-17-16-29-41(42)50-39-27-14-12-25-37(39)49-38-26-13-15-28-40(38)51-43-31-18-19-32-44(43)53(47)59-57(51)55(49)56(50)58(52)60(54)59/h12-22,24-35H,2-11,23H2,1H3.
What are the key properties of 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene?
3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene has a molecular weight of 769.04 g/mol, XLogP of 18.30, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene is sourced from PubChem (CID 159324779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).