pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene

C21H16 — CID 90921064

IUPACpentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene
SMILESc1ccc2c(c1)ccc1c2ccc2ccc3c(c21)CCC3
InChIInChI=1S/C21H16/c1-2-6-17-14(4-1)10-13-20-19(17)12-11-16-9-8-15-5-3-7-18(15)21(16)20/h1-2,4,6,8-13H,3,5,7H2
InChIKeyWKRCSGNKLTVCOW-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.63
Rot. Bonds

About pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene

pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene (PubChem CID 90921064) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene.

Molecular Properties

Compound Namepentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene
PubChem CID90921064
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Namepentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene
SMILESc1ccc2c(c1)ccc1c2ccc2ccc3c(c21)CCC3
InChIInChI=1S/C21H16/c1-2-6-17-14(4-1)10-13-20-19(17)12-11-16-9-8-15-5-3-7-18(15)21(16)20/h1-2,4,6,8-13H,3,5,7H2
InChIKeyWKRCSGNKLTVCOW-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene?
The IUPAC name of pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene (CID 90921064) is pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene.
What is the SMILES notation for pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene?
The canonical SMILES for pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene is c1ccc2c(c1)ccc1c2ccc2ccc3c(c21)CCC3.
What is the InChIKey of pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene?
The InChIKey is WKRCSGNKLTVCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/c1-2-6-17-14(4-1)10-13-20-19(17)12-11-16-9-8-15-5-3-7-18(15)21(16)20/h1-2,4,6,8-13H,3,5,7H2.
What are the key properties of pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene?
pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene has a molecular weight of 268.36 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene is sourced from PubChem (CID 90921064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).