5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene

C27H18 — CID 11057003

IUPAC5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
SMILESCc1ccc2ccc3c4ccccc4c4c5ccccc5ccc4c3c2c1
InChIInChI=1S/C27H18/c1-17-10-11-19-12-14-23-21-8-4-5-9-22(21)26-20-7-3-2-6-18(20)13-15-24(26)27(23)25(19)16-17/h2-16H,1H3
InChIKeyKNAOXTLOEGWCQT-UHFFFAOYSA-N
MW342.44 g/mol
LogP7.76
Rot. Bonds

About 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene

5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 11057003) has the molecular formula C27H18 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
PubChem CID11057003
Molecular FormulaC27H18
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
SMILESCc1ccc2ccc3c4ccccc4c4c5ccccc5ccc4c3c2c1
InChIInChI=1S/C27H18/c1-17-10-11-19-12-14-23-21-8-4-5-9-22(21)26-20-7-3-2-6-18(20)13-15-24(26)27(23)25(19)16-17/h2-16H,1H3
InChIKeyKNAOXTLOEGWCQT-UHFFFAOYSA-N
XLogP7.76
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 ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene (CID 11057003) is 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene is Cc1ccc2ccc3c4ccccc4c4c5ccccc5ccc4c3c2c1.
What is the InChIKey of 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is KNAOXTLOEGWCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18/c1-17-10-11-19-12-14-23-21-8-4-5-9-22(21)26-20-7-3-2-6-18(20)13-15-24(26)27(23)25(19)16-17/h2-16H,1H3.
What are the key properties of 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene?
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 342.44 g/mol, XLogP of 7.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 11057003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).