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-4(15),9,24-triene

C36H40 — CID 59228667

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-4(15),9,24-triene
SMILESC1=CC2CC1C1C3CC(C4C5=C(C6CC5C5C7CC(C65)C5C6C8CC(C9C%10C=CC(C%10)C89)C6C75)C34)C21
InChIInChI=1S/C36H40/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/h1-4,11-34H,5-10H2
InChIKeyDRRIHEMGYOYKLM-UHFFFAOYSA-N
MW472.72 g/mol
LogP6.72
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-4(15),9,24-triene

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-4(15),9,24-triene (PubChem CID 59228667) has the molecular formula C36H40 and a molecular weight of 472.72 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-4(15),9,24-triene.

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-4(15),9,24-triene
PubChem CID59228667
Molecular FormulaC36H40
Molecular Weight472.72 g/mol
Exact Mass472.31
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-4(15),9,24-triene
SMILESC1=CC2CC1C1C3CC(C4C5=C(C6CC5C5C7CC(C65)C5C6C8CC(C9C%10C=CC(C%10)C89)C6C75)C34)C21
InChIInChI=1S/C36H40/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/h1-4,11-34H,5-10H2
InChIKeyDRRIHEMGYOYKLM-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 56.72
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-4(15),9,24-triene 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-4(15),9,24-triene?
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-4(15),9,24-triene (CID 59228667) 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-4(15),9,24-triene.
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-4(15),9,24-triene?
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-4(15),9,24-triene is C1=CC2CC1C1C3CC(C4C5=C(C6CC5C5C7CC(C65)C5C6C8CC(C9C%10C=CC(C%10)C89)C6C75)C34)C21.
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-4(15),9,24-triene?
The InChIKey is DRRIHEMGYOYKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40/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/h1-4,11-34H,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-4(15),9,24-triene?
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-4(15),9,24-triene has a molecular weight of 472.72 g/mol, XLogP of 6.72, 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-4(15),9,24-triene is sourced from PubChem (CID 59228667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).