nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne

C40H40 — CID 10792087

IUPACnonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne
SMILESC1#CC2=C(C#CC3=C(C#CC4=C(C#CC5=C1C1CCC5CC1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C40H40/c1-2-26-4-3-25(1)33-17-18-35-27-5-7-29(8-6-27)37(35)21-22-39-31-13-15-32(16-14-31)40(39)24-23-38-30-11-9-28(10-12-30)36(38)20-19-34(26)33/h25-32H,1-16H2
InChIKeyJDOPGAVEFYWJAA-UHFFFAOYSA-N
MW520.76 g/mol
LogP8.48
Rot. Bonds

About nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne

nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne (PubChem CID 10792087) has the molecular formula C40H40 and a molecular weight of 520.76 g/mol. Its IUPAC name is nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne.

Molecular Properties

Compound Namenonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne
PubChem CID10792087
Molecular FormulaC40H40
Molecular Weight520.76 g/mol
Exact Mass520.31
IUPAC Namenonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne
SMILESC1#CC2=C(C#CC3=C(C#CC4=C(C#CC5=C1C1CCC5CC1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C40H40/c1-2-26-4-3-25(1)33-17-18-35-27-5-7-29(8-6-27)37(35)21-22-39-31-13-15-32(16-14-31)40(39)24-23-38-30-11-9-28(10-12-30)36(38)20-19-34(26)33/h25-32H,1-16H2
InChIKeyJDOPGAVEFYWJAA-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne?
The IUPAC name of nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne (CID 10792087) is nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne.
What is the SMILES notation for nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne?
The canonical SMILES for nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne is C1#CC2=C(C#CC3=C(C#CC4=C(C#CC5=C1C1CCC5CC1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1.
What is the InChIKey of nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne?
The InChIKey is JDOPGAVEFYWJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40/c1-2-26-4-3-25(1)33-17-18-35-27-5-7-29(8-6-27)37(35)21-22-39-31-13-15-32(16-14-31)40(39)24-23-38-30-11-9-28(10-12-30)36(38)20-19-34(26)33/h25-32H,1-16H2.
What are the key properties of nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne?
nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne has a molecular weight of 520.76 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne is sourced from PubChem (CID 10792087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).