pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene

C22H20 — CID 27811

IUPACpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene
SMILESc1ccc2c(c1)CCc1cc3ccc4c(c3cc1-2)CCCC4
InChIInChI=1S/C22H20/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1,3,5,7,10,12-14H,2,4,6,8-9,11H2
InChIKeyZLANIZQHCMOMHT-UHFFFAOYSA-N
MW284.40 g/mol
LogP5.48
Rot. Bonds

About pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene

pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene (PubChem CID 27811) has the molecular formula C22H20 and a molecular weight of 284.40 g/mol. Its IUPAC name is pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene.

Molecular Properties

Compound Namepentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene
PubChem CID27811
Molecular FormulaC22H20
Molecular Weight284.40 g/mol
Exact Mass284.16
IUPAC Namepentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene
SMILESc1ccc2c(c1)CCc1cc3ccc4c(c3cc1-2)CCCC4
InChIInChI=1S/C22H20/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1,3,5,7,10,12-14H,2,4,6,8-9,11H2
InChIKeyZLANIZQHCMOMHT-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene?
The IUPAC name of pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene (CID 27811) is pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene.
What is the SMILES notation for pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene?
The canonical SMILES for pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene is c1ccc2c(c1)CCc1cc3ccc4c(c3cc1-2)CCCC4.
What is the InChIKey of pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene?
The InChIKey is ZLANIZQHCMOMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1,3,5,7,10,12-14H,2,4,6,8-9,11H2.
What are the key properties of pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene?
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene has a molecular weight of 284.40 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene is sourced from PubChem (CID 27811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).