heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C27H18 — CID 519436

IUPACheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc2c(c1)Cc1c3c(c4c(c1-2)Cc1ccccc1-4)-c1ccccc1C3
InChIInChI=1S/C27H18/c1-4-10-19-16(7-1)13-22-23-14-17-8-2-5-11-20(17)26(23)27-21-12-6-3-9-18(21)15-24(27)25(19)22/h1-12H,13-15H2
InChIKeyVGRJHHLDEYYRNF-UHFFFAOYSA-N
MW342.44 g/mol
LogP6.40
Rot. Bonds

About heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 519436) has the molecular formula C27H18 and a molecular weight of 342.44 g/mol. Its IUPAC name is heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Nameheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID519436
Molecular FormulaC27H18
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Nameheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc2c(c1)Cc1c3c(c4c(c1-2)Cc1ccccc1-4)-c1ccccc1C3
InChIInChI=1S/C27H18/c1-4-10-19-16(7-1)13-22-23-14-17-8-2-5-11-20(17)26(23)27-21-12-6-3-9-18(21)15-24(27)25(19)22/h1-12H,13-15H2
InChIKeyVGRJHHLDEYYRNF-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 519436) is heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc2c(c1)Cc1c3c(c4c(c1-2)Cc1ccccc1-4)-c1ccccc1C3.
What is the InChIKey of heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is VGRJHHLDEYYRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18/c1-4-10-19-16(7-1)13-22-23-14-17-8-2-5-11-20(17)26(23)27-21-12-6-3-9-18(21)15-24(27)25(19)22/h1-12H,13-15H2.
What are the key properties of heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 342.44 g/mol, XLogP of 6.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 519436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).