pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene

C21H14 — CID 12054520

IUPACpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene
SMILESC1=Cc2c3ccc4ccccc4c3cc3cccc(c23)C1
InChIInChI=1S/C21H14/c1-2-9-17-14(5-1)11-12-18-19-10-4-7-15-6-3-8-16(21(15)19)13-20(17)18/h1-6,8-13H,7H2
InChIKeyQOSNLKKGKAWRGC-UHFFFAOYSA-N
MW266.34 g/mol
LogP5.72
Rot. Bonds

About pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene

pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene (PubChem CID 12054520) has the molecular formula C21H14 and a molecular weight of 266.34 g/mol. Its IUPAC name is pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene.

Molecular Properties

Compound Namepentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene
PubChem CID12054520
Molecular FormulaC21H14
Molecular Weight266.34 g/mol
Exact Mass266.11
IUPAC Namepentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene
SMILESC1=Cc2c3ccc4ccccc4c3cc3cccc(c23)C1
InChIInChI=1S/C21H14/c1-2-9-17-14(5-1)11-12-18-19-10-4-7-15-6-3-8-16(21(15)19)13-20(17)18/h1-6,8-13H,7H2
InChIKeyQOSNLKKGKAWRGC-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.34
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(1H-inden-4-yl)phenanthrene
CID 174767393
3-methylbenzo[j]aceanthrylene
CID 18761
4-iodo-1H-phenalene
CID 156512606
pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene
CID 3063315
nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene
CID 21087841
1-(1H-inden-4-yl)-2-methylnaphthalene
CID 57037744
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,13,15,17(22),20,23,25-tridecaene
CID 143133599
1-diazo-2H-chrysene
CID 154175464
4-methyl-1H-phenalene;1H-phenalene
CID 173399695
hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1(21),2,5(22),6,8(23),9,11,13,15,17,19-undecaene
CID 173064560
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
4-ethenyl-1H-phenalene;N-methylmethanamine
CID 174594490

Frequently Asked Questions

What is the IUPAC name of pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene?
The IUPAC name of pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene (CID 12054520) is pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene.
What is the SMILES notation for pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene?
The canonical SMILES for pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene is C1=Cc2c3ccc4ccccc4c3cc3cccc(c23)C1.
What is the InChIKey of pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene?
The InChIKey is QOSNLKKGKAWRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14/c1-2-9-17-14(5-1)11-12-18-19-10-4-7-15-6-3-8-16(21(15)19)13-20(17)18/h1-6,8-13H,7H2.
What are the key properties of pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene?
pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene has a molecular weight of 266.34 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene is sourced from PubChem (CID 12054520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).