pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene

C18H14 — CID 12709066

IUPACpentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene
SMILESc1ccc2cc3c4c(c5c(c3cc2c1)CC5)CC4
InChIInChI=1S/C18H14/c1-2-4-12-10-18-16-8-6-14(16)13-5-7-15(13)17(18)9-11(12)3-1/h1-4,9-10H,5-8H2
InChIKeyYEZQAGVMXAQTSV-UHFFFAOYSA-N
MW230.31 g/mol
LogP4.19
Rot. Bonds

About pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene

pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene (PubChem CID 12709066) has the molecular formula C18H14 and a molecular weight of 230.31 g/mol. Its IUPAC name is pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene.

Molecular Properties

Compound Namepentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene
PubChem CID12709066
Molecular FormulaC18H14
Molecular Weight230.31 g/mol
Exact Mass230.11
IUPAC Namepentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene
SMILESc1ccc2cc3c4c(c5c(c3cc2c1)CC5)CC4
InChIInChI=1S/C18H14/c1-2-4-12-10-18-16-8-6-14(16)13-5-7-15(13)17(18)9-11(12)3-1/h1-4,9-10H,5-8H2
InChIKeyYEZQAGVMXAQTSV-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene?
The IUPAC name of pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene (CID 12709066) is pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene.
What is the SMILES notation for pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene?
The canonical SMILES for pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene is c1ccc2cc3c4c(c5c(c3cc2c1)CC5)CC4.
What is the InChIKey of pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene?
The InChIKey is YEZQAGVMXAQTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14/c1-2-4-12-10-18-16-8-6-14(16)13-5-7-15(13)17(18)9-11(12)3-1/h1-4,9-10H,5-8H2.
What are the key properties of pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene?
pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene has a molecular weight of 230.31 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[8.8.0.02,5.06,9.012,17]octadeca-1(18),2(5),6(9),10,12,14,16-heptaene is sourced from PubChem (CID 12709066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).