heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene

C28H24 — CID 58800442

IUPACheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene
SMILESC1=CC2C=C3C4=C(C=CCC4C4=CC5C=CC=CC5C5=C4C3CC=C5)C2C=C1
InChIInChI=1S/C28H24/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25/h1-12,15-20,23-24H,13-14H2
InChIKeyZARPSYSUDUMSCZ-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.34
Rot. Bonds

About heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene

heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene (PubChem CID 58800442) has the molecular formula C28H24 and a molecular weight of 360.50 g/mol. Its IUPAC name is heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene.

Molecular Properties

Compound Nameheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene
PubChem CID58800442
Molecular FormulaC28H24
Molecular Weight360.50 g/mol
Exact Mass360.19
IUPAC Nameheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene
SMILESC1=CC2C=C3C4=C(C=CCC4C4=CC5C=CC=CC5C5=C4C3CC=C5)C2C=C1
InChIInChI=1S/C28H24/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25/h1-12,15-20,23-24H,13-14H2
InChIKeyZARPSYSUDUMSCZ-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene?
The IUPAC name of heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene (CID 58800442) is heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene.
What is the SMILES notation for heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene?
The canonical SMILES for heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene is C1=CC2C=C3C4=C(C=CCC4C4=CC5C=CC=CC5C5=C4C3CC=C5)C2C=C1.
What is the InChIKey of heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene?
The InChIKey is ZARPSYSUDUMSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25/h1-12,15-20,23-24H,13-14H2.
What are the key properties of heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene?
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene has a molecular weight of 360.50 g/mol, XLogP of 6.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-2,5,7,10(28),11,15,18,20,23(27),24-decaene is sourced from PubChem (CID 58800442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).