4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C17H14 — CID 6455107

IUPAC4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESCCc1ccc2c3c1ccc1cccc(c13)C2
InChIInChI=1S/C17H14/c1-2-11-6-7-14-10-13-5-3-4-12-8-9-15(11)17(14)16(12)13/h3-9H,2,10H2,1H3
InChIKeyRROTVRKFMUQOHO-UHFFFAOYSA-N
MW218.30 g/mol
LogP4.46
Rot. Bonds1

About 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 6455107) has the molecular formula C17H14 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID6455107
Molecular FormulaC17H14
Molecular Weight218.30 g/mol
Exact Mass218.11
IUPAC Name4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESCCc1ccc2c3c1ccc1cccc(c13)C2
InChIInChI=1S/C17H14/c1-2-11-6-7-14-10-13-5-3-4-12-8-9-15(11)17(14)16(12)13/h3-9H,2,10H2,1H3
InChIKeyRROTVRKFMUQOHO-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 54.46
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

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Indeno(1,2,3-cd)pyrene
CID 9131
Benzo(B)Fluoranthene
CID 9153
Fluoranthene
CID 9154
Benzo(K)Fluoranthene
CID 9158

Frequently Asked Questions

What is the IUPAC name of 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 6455107) is 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is CCc1ccc2c3c1ccc1cccc(c13)C2.
What is the InChIKey of 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is RROTVRKFMUQOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14/c1-2-11-6-7-14-10-13-5-3-4-12-8-9-15(11)17(14)16(12)13/h3-9H,2,10H2,1H3.
What are the key properties of 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 218.30 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 6455107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).