19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene

C28H20 — CID 141092662

IUPAC19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene
SMILESCc1cccc2cc3c(C)c4c(ccc5c6ccccc6ccc54)cc3cc12
InChIInChI=1S/C28H20/c1-17-6-5-8-20-15-27-18(2)28-21(14-22(27)16-26(17)20)11-12-24-23-9-4-3-7-19(23)10-13-25(24)28/h3-16H,1-2H3
InChIKeyPRIVDSMBRSFDRR-UHFFFAOYSA-N
MW356.47 g/mol
LogP8.07
Rot. Bonds

About 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene

19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene (PubChem CID 141092662) has the molecular formula C28H20 and a molecular weight of 356.47 g/mol. Its IUPAC name is 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene
PubChem CID141092662
Molecular FormulaC28H20
Molecular Weight356.47 g/mol
Exact Mass356.16
IUPAC Name19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene
SMILESCc1cccc2cc3c(C)c4c(ccc5c6ccccc6ccc54)cc3cc12
InChIInChI=1S/C28H20/c1-17-6-5-8-20-15-27-18(2)28-21(14-22(27)16-26(17)20)11-12-24-23-9-4-3-7-19(23)10-13-25(24)28/h3-16H,1-2H3
InChIKeyPRIVDSMBRSFDRR-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene?
The IUPAC name of 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene (CID 141092662) is 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene is Cc1cccc2cc3c(C)c4c(ccc5c6ccccc6ccc54)cc3cc12.
What is the InChIKey of 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene?
The InChIKey is PRIVDSMBRSFDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20/c1-17-6-5-8-20-15-27-18(2)28-21(14-22(27)16-26(17)20)11-12-24-23-9-4-3-7-19(23)10-13-25(24)28/h3-16H,1-2H3.
What are the key properties of 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene?
19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene has a molecular weight of 356.47 g/mol, XLogP of 8.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 141092662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).