pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene

C20H20 — CID 167615076

IUPACpentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)C1CC3CCCCC23c2ccccc21
InChIInChI=1S/C20H20/c1-3-10-18-15(8-1)17-13-14-7-5-6-12-20(14,18)19-11-4-2-9-16(17)19/h1-4,8-11,14,17H,5-7,12-13H2
InChIKeyKSAXUNILHIFVFO-UHFFFAOYSA-N
MW260.38 g/mol
LogP5.01
Rot. Bonds

About pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene

pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene (PubChem CID 167615076) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Namepentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene
PubChem CID167615076
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Namepentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)C1CC3CCCCC23c2ccccc21
InChIInChI=1S/C20H20/c1-3-10-18-15(8-1)17-13-14-7-5-6-12-20(14,18)19-11-4-2-9-16(17)19/h1-4,8-11,14,17H,5-7,12-13H2
InChIKeyKSAXUNILHIFVFO-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-bromospiro[cyclohexane-1,9'-fluorene]
CID 69346071
8b-methyl-2,3,4,4a-tetrahydro-1H-biphenylene
CID 54289417
(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
CID 56983279
[(1S)-spiro[cyclohexane-2,9'-fluorene]-1-yl]boronic acid
CID 125469948
(1S,8R)-tricyclo[6.5.0.02,7]trideca-2,4,6-trien-1-ol
CID 7055569
CID 119078265
CID 119078265
1-(2-cyclohexylphenyl)cyclohexan-1-amine
CID 117397261
1-cyclohexyl-2-(1-methylcyclopentyl)benzene
CID 54179575
(1R,8S,10R)-4-methoxy-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-15-one
CID 101242052
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
cis-(1S,2S)-2-methyl-1-(2-methylphenyl)cyclohexan-1-ol
CID 21153344
4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)pyridine
CID 158486462

Frequently Asked Questions

What is the IUPAC name of pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene?
The IUPAC name of pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene (CID 167615076) is pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene.
What is the SMILES notation for pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene?
The canonical SMILES for pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene is c1ccc2c(c1)C1CC3CCCCC23c2ccccc21.
What is the InChIKey of pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene?
The InChIKey is KSAXUNILHIFVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-3-10-18-15(8-1)17-13-14-7-5-6-12-20(14,18)19-11-4-2-9-16(17)19/h1-4,8-11,14,17H,5-7,12-13H2.
What are the key properties of pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene?
pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene has a molecular weight of 260.38 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 167615076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).