18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene

C60H56 — CID 177490465

IUPAC18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene
SMILESCCCCCCCCCc1ccc2c(c1)c1cccc3c4ccc5c6cccc7c8cc(CCCCCCCCC)ccc8c8ccc9c%10ccc2c(c13)c%10c4c5c9c8c76
InChIInChI=1S/C60H56/c1-3-5-7-9-11-13-15-19-37-25-27-39-45-29-31-49-50-32-30-46-40-28-26-38(20-16-14-12-10-8-6-4-2)36-52(40)44-24-18-22-42-48-34-33-47-41-21-17-23-43(51(39)35-37)53(41)55(45)57(49)59(47)60(48)58(50)56(46)54(42)44/h17-18,21-36H,3-16,19-20H2,1-2H3
InChIKeyRERBOBHQYNTEOZ-UHFFFAOYSA-N
MW777.11 g/mol
LogP18.71
Rot. Bonds16

About 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene

18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene (PubChem CID 177490465) has the molecular formula C60H56 and a molecular weight of 777.11 g/mol. Its IUPAC name is 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene.

Molecular Properties

Compound Name18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene
PubChem CID177490465
Molecular FormulaC60H56
Molecular Weight777.11 g/mol
Exact Mass776.44
IUPAC Name18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene
SMILESCCCCCCCCCc1ccc2c(c1)c1cccc3c4ccc5c6cccc7c8cc(CCCCCCCCC)ccc8c8ccc9c%10ccc2c(c13)c%10c4c5c9c8c76
InChIInChI=1S/C60H56/c1-3-5-7-9-11-13-15-19-37-25-27-39-45-29-31-49-50-32-30-46-40-28-26-38(20-16-14-12-10-8-6-4-2)36-52(40)44-24-18-22-42-48-34-33-47-41-21-17-23-43(51(39)35-37)53(41)55(45)57(49)59(47)60(48)58(50)56(46)54(42)44/h17-18,21-36H,3-16,19-20H2,1-2H3
InChIKeyRERBOBHQYNTEOZ-UHFFFAOYSA-N
XLogP18.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.11
LogP ≤ 518.71
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 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene?
The IUPAC name of 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene (CID 177490465) is 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene.
What is the SMILES notation for 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene?
The canonical SMILES for 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene is CCCCCCCCCc1ccc2c(c1)c1cccc3c4ccc5c6cccc7c8cc(CCCCCCCCC)ccc8c8ccc9c%10ccc2c(c13)c%10c4c5c9c8c76.
What is the InChIKey of 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene?
The InChIKey is RERBOBHQYNTEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56/c1-3-5-7-9-11-13-15-19-37-25-27-39-45-29-31-49-50-32-30-46-40-28-26-38(20-16-14-12-10-8-6-4-2)36-52(40)44-24-18-22-42-48-34-33-47-41-21-17-23-43(51(39)35-37)53(41)55(45)57(49)59(47)60(48)58(50)56(46)54(42)44/h17-18,21-36H,3-16,19-20H2,1-2H3.
What are the key properties of 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene?
18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene has a molecular weight of 777.11 g/mol, XLogP of 18.71, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene is sourced from PubChem (CID 177490465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).