tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene

C27H36 — CID 134981771

IUPACtetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene
SMILESc1c2cc3cc1CCCCCc1cc(cc(c1)CCCCC3)CCCCC2
InChIInChI=1S/C27H36/c1-4-10-22-16-24-12-6-2-7-13-25-17-23(11-5-1)19-27(21-25)15-9-3-8-14-26(18-22)20-24/h16-21H,1-15H2
InChIKeyIQBIXUTWDWECCK-UHFFFAOYSA-N
MW360.59 g/mol
LogP7.18
Rot. Bonds

About tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene

tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene (PubChem CID 134981771) has the molecular formula C27H36 and a molecular weight of 360.59 g/mol. Its IUPAC name is tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene.

Molecular Properties

Compound Nametetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene
PubChem CID134981771
Molecular FormulaC27H36
Molecular Weight360.59 g/mol
Exact Mass360.28
IUPAC Nametetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene
SMILESc1c2cc3cc1CCCCCc1cc(cc(c1)CCCCC3)CCCCC2
InChIInChI=1S/C27H36/c1-4-10-22-16-24-12-6-2-7-13-25-17-23(11-5-1)19-27(21-25)15-9-3-8-14-26(18-22)20-24/h16-21H,1-15H2
InChIKeyIQBIXUTWDWECCK-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene?
The IUPAC name of tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene (CID 134981771) is tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene.
What is the SMILES notation for tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene?
The canonical SMILES for tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene is c1c2cc3cc1CCCCCc1cc(cc(c1)CCCCC3)CCCCC2.
What is the InChIKey of tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene?
The InChIKey is IQBIXUTWDWECCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36/c1-4-10-22-16-24-12-6-2-7-13-25-17-23(11-5-1)19-27(21-25)15-9-3-8-14-26(18-22)20-24/h16-21H,1-15H2.
What are the key properties of tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene?
tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene has a molecular weight of 360.59 g/mol, XLogP of 7.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene is sourced from PubChem (CID 134981771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).