heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene

C28H22 — CID 123791849

IUPACheptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene
SMILESc1cc2cc3c4c5cc6cc7c(cc6cc5cc3cc2cc1CCC4)CCC7
InChIInChI=1S/C28H22/c1-3-17-7-8-20-15-27-24(12-21(20)9-17)14-25-13-22-10-18-4-2-5-19(18)11-23(22)16-28(25)26(27)6-1/h7-16H,1-6H2
InChIKeyFBSKTRWXMSJZBD-UHFFFAOYSA-N
MW358.48 g/mol
LogP7.28
Rot. Bonds

About heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene

heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene (PubChem CID 123791849) has the molecular formula C28H22 and a molecular weight of 358.48 g/mol. Its IUPAC name is heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Nameheptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene
PubChem CID123791849
Molecular FormulaC28H22
Molecular Weight358.48 g/mol
Exact Mass358.17
IUPAC Nameheptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene
SMILESc1cc2cc3c4c5cc6cc7c(cc6cc5cc3cc2cc1CCC4)CCC7
InChIInChI=1S/C28H22/c1-3-17-7-8-20-15-27-24(12-21(20)9-17)14-25-13-22-10-18-4-2-5-19(18)11-23(22)16-28(25)26(27)6-1/h7-16H,1-6H2
InChIKeyFBSKTRWXMSJZBD-UHFFFAOYSA-N
XLogP7.28
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 ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene?
The IUPAC name of heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene (CID 123791849) is heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene.
What is the SMILES notation for heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene?
The canonical SMILES for heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene is c1cc2cc3c4c5cc6cc7c(cc6cc5cc3cc2cc1CCC4)CCC7.
What is the InChIKey of heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene?
The InChIKey is FBSKTRWXMSJZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22/c1-3-17-7-8-20-15-27-24(12-21(20)9-17)14-25-13-22-10-18-4-2-5-19(18)11-23(22)16-28(25)26(27)6-1/h7-16H,1-6H2.
What are the key properties of heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene?
heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene has a molecular weight of 358.48 g/mol, XLogP of 7.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[18.5.3.02,14.04,12.06,10.016,25.018,23]octacosa-1(25),2,4,6(10),11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 123791849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).