icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane

C39H40 — CID 20681754

IUPACicosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane
SMILESC1C2CC3C4C5CC6CC7C6C6C7C7C6C56C7C5C7C(C56)C5C7C6C7C8C9C%10C%11C%12C1C2C%12C%11C3%10C9C8C7C564
InChIInChI=1S/C39H40/c1-5-3-9-27-10-4-6-2-8-12(6)18-14(8)20-29(18)38(10)31(20)22-16-24(33(22)38)35-26(16)36-25-15-21-30-19-13-7(1)11(5)17(13)28(19)37(9,30)32(21)23(15)34(25)39(27,35)36/h5-36H,1-4H2
InChIKeyZDLNOZIPWPGCTR-UHFFFAOYSA-N
MW508.75 g/mol
LogP5.50
Rot. Bonds

About icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane

icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane (PubChem CID 20681754) has the molecular formula C39H40 and a molecular weight of 508.75 g/mol. Its IUPAC name is icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane.

Molecular Properties

Compound Nameicosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane
PubChem CID20681754
Molecular FormulaC39H40
Molecular Weight508.75 g/mol
Exact Mass508.31
IUPAC Nameicosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane
SMILESC1C2CC3C4C5CC6CC7C6C6C7C7C6C56C7C5C7C(C56)C5C7C6C7C8C9C%10C%11C%12C1C2C%12C%11C3%10C9C8C7C564
InChIInChI=1S/C39H40/c1-5-3-9-27-10-4-6-2-8-12(6)18-14(8)20-29(18)38(10)31(20)22-16-24(33(22)38)35-26(16)36-25-15-21-30-19-13-7(1)11(5)17(13)28(19)37(9,30)32(21)23(15)34(25)39(27,35)36/h5-36H,1-4H2
InChIKeyZDLNOZIPWPGCTR-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane?
The IUPAC name of icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane (CID 20681754) is icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane.
What is the SMILES notation for icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane?
The canonical SMILES for icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane is C1C2CC3C4C5CC6CC7C6C6C7C7C6C56C7C5C7C(C56)C5C7C6C7C8C9C%10C%11C%12C1C2C%12C%11C3%10C9C8C7C564.
What is the InChIKey of icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane?
The InChIKey is ZDLNOZIPWPGCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40/c1-5-3-9-27-10-4-6-2-8-12(6)18-14(8)20-29(18)38(10)31(20)22-16-24(33(22)38)35-26(16)36-25-15-21-30-19-13-7(1)11(5)17(13)28(19)37(9,30)32(21)23(15)34(25)39(27,35)36/h5-36H,1-4H2.
What are the key properties of icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane?
icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane has a molecular weight of 508.75 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for icosacyclo[33.3.1.03,31.04,23.05,15.07,10.09,12.011,14.013,16.015,18.017,20.019,22.021,24.023,26.025,28.027,30.029,32.031,34.033,36.037,39]nonatriacontane is sourced from PubChem (CID 20681754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).