octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene

C29H20 — CID 11068606

IUPACoctacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene
SMILESc1ccc2c(c1)C1c3ccccc3C3c4ccccc4C4c5ccccc5C2C134
InChIInChI=1S/C29H20/c1-2-10-18-17(9-1)25-19-11-3-4-12-20(19)27-23-15-7-8-16-24(23)28-22-14-6-5-13-21(22)26(18)29(25,27)28/h1-16,25-28H
InChIKeyIGPXIOFGGJRTHR-UHFFFAOYSA-N
MW368.48 g/mol
LogP6.55
Rot. Bonds

About octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene

octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene (PubChem CID 11068606) has the molecular formula C29H20 and a molecular weight of 368.48 g/mol. Its IUPAC name is octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene.

Molecular Properties

Compound Nameoctacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene
PubChem CID11068606
Molecular FormulaC29H20
Molecular Weight368.48 g/mol
Exact Mass368.16
IUPAC Nameoctacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene
SMILESc1ccc2c(c1)C1c3ccccc3C3c4ccccc4C4c5ccccc5C2C134
InChIInChI=1S/C29H20/c1-2-10-18-17(9-1)25-19-11-3-4-12-20(19)27-23-15-7-8-16-24(23)28-22-14-6-5-13-21(22)26(18)29(25,27)28/h1-16,25-28H
InChIKeyIGPXIOFGGJRTHR-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene?
The IUPAC name of octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene (CID 11068606) is octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene.
What is the SMILES notation for octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene?
The canonical SMILES for octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene is c1ccc2c(c1)C1c3ccccc3C3c4ccccc4C4c5ccccc5C2C134.
What is the InChIKey of octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene?
The InChIKey is IGPXIOFGGJRTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20/c1-2-10-18-17(9-1)25-19-11-3-4-12-20(19)27-23-15-7-8-16-24(23)28-22-14-6-5-13-21(22)26(18)29(25,27)28/h1-16,25-28H.
What are the key properties of octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene?
octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene has a molecular weight of 368.48 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2,4,6,9,11,13,16,18,20,23,25,27-dodecaene is sourced from PubChem (CID 11068606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).