pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene

C18H14 — CID 174715167

IUPACpentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)C1CCC31
InChIInChI=1S/C18H14/c1-2-4-12-11(3-1)5-6-15-13(12)7-9-16-14-8-10-17(14)18(15)16/h1-7,9,14,17H,8,10H2
InChIKeyKSQQNTXXHRYRQL-UHFFFAOYSA-N
MW230.31 g/mol
LogP4.97
Rot. Bonds

About pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene

pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene (PubChem CID 174715167) has the molecular formula C18H14 and a molecular weight of 230.31 g/mol. Its IUPAC name is pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene.

Molecular Properties

Compound Namepentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
PubChem CID174715167
Molecular FormulaC18H14
Molecular Weight230.31 g/mol
Exact Mass230.11
IUPAC Namepentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)C1CCC31
InChIInChI=1S/C18H14/c1-2-4-12-11(3-1)5-6-15-13(12)7-9-16-14-8-10-17(14)18(15)16/h1-7,9,14,17H,8,10H2
InChIKeyKSQQNTXXHRYRQL-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
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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Related Compounds

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ethene;picene
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1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene
CID 174915902
phenanthrene;pyrene;triphenylene
CID 162115949
4-cyclohexyl-1,2,3,4-tetrahydrochrysene
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1,2-difluoro-1,2,3,4-tetrahydrochrysene
CID 174852608
(1S,4R)-1,2,3,4-tetrahydrophenanthrene-1,4-diamine
CID 135045429
1-cyclopenta-2,4-dien-1-ylphenanthrene
CID 131717701
(1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene
CID 101142973
phenanthrene;sulfane
CID 159172584

Frequently Asked Questions

What is the IUPAC name of pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene?
The IUPAC name of pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene (CID 174715167) is pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene.
What is the SMILES notation for pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene?
The canonical SMILES for pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene is c1ccc2c(c1)ccc1c3c(ccc12)C1CCC31.
What is the InChIKey of pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene?
The InChIKey is KSQQNTXXHRYRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14/c1-2-4-12-11(3-1)5-6-15-13(12)7-9-16-14-8-10-17(14)18(15)16/h1-7,9,14,17H,8,10H2.
What are the key properties of pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene?
pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene has a molecular weight of 230.31 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene is sourced from PubChem (CID 174715167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).