5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane

C40H48F2 — CID 123546189

IUPAC5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane
SMILESFC1C(F)C2C3CCC4C5CCC6C7CCC8C9CCC%10C1C1C2C2C3C4C3C5C6C4C7C8C5C9C%10C1C1C5C4C3C21
InChIInChI=1S/C40H48F2/c41-39-25-15-7-5-13-11-3-1-9-10-2-4-12-14-6-8-16-24-22(14)29-20(12)18(10)27-17(9)19(11)28-21(13)23(15)30-32(25)33(26(16)40(39)42)31(24)38-36(29)34(27)35(28)37(30)38/h9-40H,1-8H2
InChIKeyQRMKAJIYDXVXKN-UHFFFAOYSA-N
MW566.82 g/mol
LogP7.49
Rot. Bonds

About 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane

5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane (PubChem CID 123546189) has the molecular formula C40H48F2 and a molecular weight of 566.82 g/mol. Its IUPAC name is 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane.

Molecular Properties

Compound Name5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane
PubChem CID123546189
Molecular FormulaC40H48F2
Molecular Weight566.82 g/mol
Exact Mass566.37
IUPAC Name5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane
SMILESFC1C(F)C2C3CCC4C5CCC6C7CCC8C9CCC%10C1C1C2C2C3C4C3C5C6C4C7C8C5C9C%10C1C1C5C4C3C21
InChIInChI=1S/C40H48F2/c41-39-25-15-7-5-13-11-3-1-9-10-2-4-12-14-6-8-16-24-22(14)29-20(12)18(10)27-17(9)19(11)28-21(13)23(15)30-32(25)33(26(16)40(39)42)31(24)38-36(29)34(27)35(28)37(30)38/h9-40H,1-8H2
InChIKeyQRMKAJIYDXVXKN-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane?
The IUPAC name of 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane (CID 123546189) is 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane.
What is the SMILES notation for 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane?
The canonical SMILES for 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane is FC1C(F)C2C3CCC4C5CCC6C7CCC8C9CCC%10C1C1C2C2C3C4C3C5C6C4C7C8C5C9C%10C1C1C5C4C3C21.
What is the InChIKey of 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane?
The InChIKey is QRMKAJIYDXVXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2/c41-39-25-15-7-5-13-11-3-1-9-10-2-4-12-14-6-8-16-24-22(14)29-20(12)18(10)27-17(9)19(11)28-21(13)23(15)30-32(25)33(26(16)40(39)42)31(24)38-36(29)34(27)35(28)37(30)38/h9-40H,1-8H2.
What are the key properties of 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane?
5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane has a molecular weight of 566.82 g/mol, XLogP of 7.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluorohexadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,35.036,40]tetracontane is sourced from PubChem (CID 123546189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).