hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C21H12 — CID 21087825

IUPAChexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESC1=c2cccc3c4cccc5c4c4c(ccc1c4c23)CC=5
InChIInChI=1S/C21H12/c1-3-12-7-8-13-9-10-15-11-14-4-2-6-17-16(5-1)18(12)20(13)21(15)19(14)17/h1-7,9-11H,8H2
InChIKeyLBVSBRYJJUQOOC-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.62
Rot. Bonds

About hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 21087825) has the molecular formula C21H12 and a molecular weight of 264.33 g/mol. Its IUPAC name is hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Namehexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID21087825
Molecular FormulaC21H12
Molecular Weight264.33 g/mol
Exact Mass264.09
IUPAC Namehexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESC1=c2cccc3c4cccc5c4c4c(ccc1c4c23)CC=5
InChIInChI=1S/C21H12/c1-3-12-7-8-13-9-10-15-11-14-4-2-6-17-16(5-1)18(12)20(13)21(15)19(14)17/h1-7,9-11H,8H2
InChIKeyLBVSBRYJJUQOOC-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.62
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 hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 21087825) is hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is C1=c2cccc3c4cccc5c4c4c(ccc1c4c23)CC=5.
What is the InChIKey of hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is LBVSBRYJJUQOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12/c1-3-12-7-8-13-9-10-15-11-14-4-2-6-17-16(5-1)18(12)20(13)21(15)19(14)17/h1-7,9-11H,8H2.
What are the key properties of hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 264.33 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 21087825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).