tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene

C19H18 — CID 14980237

IUPACtetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc2c3c4ccccc4c(c2c1)CCCCC3
InChIInChI=1S/C19H18/c1-2-8-14-16-10-4-6-12-18(16)15(9-3-1)19-13-7-5-11-17(14)19/h4-7,10-13H,1-3,8-9H2
InChIKeyKNVCUHHDTNZJKZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP5.26
Rot. Bonds

About tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene

tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 14980237) has the molecular formula C19H18 and a molecular weight of 246.35 g/mol. Its IUPAC name is tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Nametetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene
PubChem CID14980237
Molecular FormulaC19H18
Molecular Weight246.35 g/mol
Exact Mass246.14
IUPAC Nametetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc2c3c4ccccc4c(c2c1)CCCCC3
InChIInChI=1S/C19H18/c1-2-8-14-16-10-4-6-12-18(16)15(9-3-1)19-13-7-5-11-17(14)19/h4-7,10-13H,1-3,8-9H2
InChIKeyKNVCUHHDTNZJKZ-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.35
LogP ≤ 55.26
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 tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene?
The IUPAC name of tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene (CID 14980237) is tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene is c1ccc2c3c4ccccc4c(c2c1)CCCCC3.
What is the InChIKey of tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene?
The InChIKey is KNVCUHHDTNZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18/c1-2-8-14-16-10-4-6-12-18(16)15(9-3-1)19-13-7-5-11-17(14)19/h4-7,10-13H,1-3,8-9H2.
What are the key properties of tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene?
tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 246.35 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 14980237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).