14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene

C28H22 — CID 123648221

IUPAC14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene
SMILESCC1C=Cc2c(ccc3ccccc23)C2=C1CCc1cc3ccccc3cc12
InChIInChI=1S/C28H22/c1-18-10-13-25-24-9-5-4-6-19(24)11-15-26(25)28-23(18)14-12-22-16-20-7-2-3-8-21(20)17-27(22)28/h2-11,13,15-18H,12,14H2,1H3
InChIKeyHKRBMWNRGIUCPS-UHFFFAOYSA-N
MW358.48 g/mol
LogP7.40
Rot. Bonds

About 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene

14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene (PubChem CID 123648221) has the molecular formula C28H22 and a molecular weight of 358.48 g/mol. Its IUPAC name is 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene.

Molecular Properties

Compound Name14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene
PubChem CID123648221
Molecular FormulaC28H22
Molecular Weight358.48 g/mol
Exact Mass358.17
IUPAC Name14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene
SMILESCC1C=Cc2c(ccc3ccccc23)C2=C1CCc1cc3ccccc3cc12
InChIInChI=1S/C28H22/c1-18-10-13-25-24-9-5-4-6-19(24)11-15-26(25)28-23(18)14-12-22-16-20-7-2-3-8-21(20)17-27(22)28/h2-11,13,15-18H,12,14H2,1H3
InChIKeyHKRBMWNRGIUCPS-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene?
The IUPAC name of 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene (CID 123648221) is 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene.
What is the SMILES notation for 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene?
The canonical SMILES for 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene is CC1C=Cc2c(ccc3ccccc23)C2=C1CCc1cc3ccccc3cc12.
What is the InChIKey of 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene?
The InChIKey is HKRBMWNRGIUCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22/c1-18-10-13-25-24-9-5-4-6-19(24)11-15-26(25)28-23(18)14-12-22-16-20-7-2-3-8-21(20)17-27(22)28/h2-11,13,15-18H,12,14H2,1H3.
What are the key properties of 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene?
14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene has a molecular weight of 358.48 g/mol, XLogP of 7.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylhexacyclo[13.12.0.02,11.05,10.018,27.020,25]heptacosa-1(15),2(11),3,5,7,9,12,18,20,22,24,26-dodecaene is sourced from PubChem (CID 123648221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).