3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene

C26H32 — CID 161199772

IUPAC3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene
SMILESCCC1Cc2cccc3c2C2(c4c(cccc4CC(CC)C2C)C3)C1C
InChIInChI=1S/C26H32/c1-5-18-13-20-9-7-11-22-15-23-12-8-10-21-14-19(6-2)17(4)26(16(18)3,24(20)22)25(21)23/h7-12,16-19H,5-6,13-15H2,1-4H3
InChIKeyLLUNIXCTNGDXCK-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.31
Rot. Bonds2

About 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene

3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene (PubChem CID 161199772) has the molecular formula C26H32 and a molecular weight of 344.54 g/mol. Its IUPAC name is 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene.

Molecular Properties

Compound Name3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene
PubChem CID161199772
Molecular FormulaC26H32
Molecular Weight344.54 g/mol
Exact Mass344.25
IUPAC Name3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene
SMILESCCC1Cc2cccc3c2C2(c4c(cccc4CC(CC)C2C)C3)C1C
InChIInChI=1S/C26H32/c1-5-18-13-20-9-7-11-22-15-23-12-8-10-21-14-19(6-2)17(4)26(16(18)3,24(20)22)25(21)23/h7-12,16-19H,5-6,13-15H2,1-4H3
InChIKeyLLUNIXCTNGDXCK-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene?
The IUPAC name of 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene (CID 161199772) is 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene.
What is the SMILES notation for 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene?
The canonical SMILES for 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene is CCC1Cc2cccc3c2C2(c4c(cccc4CC(CC)C2C)C3)C1C.
What is the InChIKey of 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene?
The InChIKey is LLUNIXCTNGDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32/c1-5-18-13-20-9-7-11-22-15-23-12-8-10-21-14-19(6-2)17(4)26(16(18)3,24(20)22)25(21)23/h7-12,16-19H,5-6,13-15H2,1-4H3.
What are the key properties of 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene?
3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene has a molecular weight of 344.54 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-diethyl-2,18-dimethylpentacyclo[9.7.1.11,5.015,19.09,20]icosa-5,7,9(20),11(19),12,14-hexaene is sourced from PubChem (CID 161199772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).