pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

C22H16 — CID 2801713

IUPACpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)CCc1ccc2ccccc2c1-3
InChIInChI=1S/C22H16/c1-3-7-19-15(5-1)9-11-17-13-14-18-12-10-16-6-2-4-8-20(16)22(18)21(17)19/h1-12H,13-14H2
InChIKeyAHFNMUAMYYFEGH-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.76
Rot. Bonds

About pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (PubChem CID 2801713) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.

Molecular Properties

Compound Namepentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
PubChem CID2801713
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Namepentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)CCc1ccc2ccccc2c1-3
InChIInChI=1S/C22H16/c1-3-7-19-15(5-1)9-11-17-13-14-18-12-10-16-6-2-4-8-20(16)22(18)21(17)19/h1-12H,13-14H2
InChIKeyAHFNMUAMYYFEGH-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The IUPAC name of pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (CID 2801713) is pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.
What is the SMILES notation for pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The canonical SMILES for pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is c1ccc2c3c(ccc2c1)CCc1ccc2ccccc2c1-3.
What is the InChIKey of pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The InChIKey is AHFNMUAMYYFEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-3-7-19-15(5-1)9-11-17-13-14-18-12-10-16-6-2-4-8-20(16)22(18)21(17)19/h1-12H,13-14H2.
What are the key properties of pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene has a molecular weight of 280.37 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is sourced from PubChem (CID 2801713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).