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

C21H16 — CID 3063315

IUPACpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene
SMILESc1cc2c3c(c4ccc5ccccc5c4cc3c1)CCC2
InChIInChI=1S/C21H16/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/h1-3,5-6,8-9,11-13H,4,7,10H2
InChIKeyLOIGUFIVQGDJRT-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.63
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-nonaene

pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene (PubChem CID 3063315) has the molecular formula C21H16 and a molecular weight of 268.36 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-nonaene.

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-nonaene
PubChem CID3063315
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Namepentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene
SMILESc1cc2c3c(c4ccc5ccccc5c4cc3c1)CCC2
InChIInChI=1S/C21H16/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/h1-3,5-6,8-9,11-13H,4,7,10H2
InChIKeyLOIGUFIVQGDJRT-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
CID 174884926
CID 174884926
3-methoxy-1,2-dihydrobenzo[j]aceanthrylene
CID 23615499
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
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CID 21210486
piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
CID 174879452

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-nonaene?
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-nonaene (CID 3063315) is pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene.
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-nonaene?
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-nonaene is c1cc2c3c(c4ccc5ccccc5c4cc3c1)CCC2.
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-nonaene?
The InChIKey is LOIGUFIVQGDJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/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/h1-3,5-6,8-9,11-13H,4,7,10H2.
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-nonaene?
pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-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[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene is sourced from PubChem (CID 3063315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).