tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene

C36H42 — CID 22949630

IUPACtetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene
SMILESC1=CC2CC1C1C3CC(C21)C1C3C2C3CC(C4C5CC(C34)C3C4C6CC(C7C8C=CC(C8)C67)C4C53)C12
InChIInChI=1S/C36H42/c1-2-12-5-11(1)23-15-7-16(24(12)23)30-29(15)33-19-9-20(34(30)33)28-22-10-21(27(19)28)35-31-17-8-18(32(31)36(22)35)26-14-4-3-13(6-14)25(17)26/h1-4,11-36H,5-10H2
InChIKeyHEEJOWQGEJNWJP-UHFFFAOYSA-N
MW474.73 g/mol
LogP6.65
Rot. Bonds

About tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene

tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene (PubChem CID 22949630) has the molecular formula C36H42 and a molecular weight of 474.73 g/mol. Its IUPAC name is tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene.

Molecular Properties

Compound Nametetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene
PubChem CID22949630
Molecular FormulaC36H42
Molecular Weight474.73 g/mol
Exact Mass474.33
IUPAC Nametetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene
SMILESC1=CC2CC1C1C3CC(C21)C1C3C2C3CC(C4C5CC(C34)C3C4C6CC(C7C8C=CC(C8)C67)C4C53)C12
InChIInChI=1S/C36H42/c1-2-12-5-11(1)23-15-7-16(24(12)23)30-29(15)33-19-9-20(34(30)33)28-22-10-21(27(19)28)35-31-17-8-18(32(31)36(22)35)26-14-4-3-13(6-14)25(17)26/h1-4,11-36H,5-10H2
InChIKeyHEEJOWQGEJNWJP-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene?
The IUPAC name of tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene (CID 22949630) is tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene.
What is the SMILES notation for tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene?
The canonical SMILES for tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene is C1=CC2CC1C1C3CC(C21)C1C3C2C3CC(C4C5CC(C34)C3C4C6CC(C7C8C=CC(C8)C67)C4C53)C12.
What is the InChIKey of tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene?
The InChIKey is HEEJOWQGEJNWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42/c1-2-12-5-11(1)23-15-7-16(24(12)23)30-29(15)33-19-9-20(34(30)33)28-22-10-21(27(19)28)35-31-17-8-18(32(31)36(22)35)26-14-4-3-13(6-14)25(17)26/h1-4,11-36H,5-10H2.
What are the key properties of tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene?
tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene has a molecular weight of 474.73 g/mol, XLogP of 6.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecacyclo[16.12.1.13,16.16,13.18,11.121,28.123,26.02,17.04,15.05,14.07,12.019,30.020,29.022,27]hexatriaconta-9,24-diene is sourced from PubChem (CID 22949630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).