9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C28H18Cl2 — CID 101092978

IUPAC9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESCc1ccc(Cl)c2c1ccc1c3ccc4c(C)ccc(Cl)c4c3c3ccccc3c12
InChIInChI=1S/C28H18Cl2/c1-15-7-13-23(29)27-17(15)9-11-21-22-12-10-18-16(2)8-14-24(30)28(18)26(22)20-6-4-3-5-19(20)25(21)27/h3-14H,1-2H3
InChIKeyIMHCWFDIYSJZPT-UHFFFAOYSA-N
MW425.36 g/mol
LogP9.38
Rot. Bonds

About 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 101092978) has the molecular formula C28H18Cl2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID101092978
Molecular FormulaC28H18Cl2
Molecular Weight425.36 g/mol
Exact Mass424.08
IUPAC Name9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESCc1ccc(Cl)c2c1ccc1c3ccc4c(C)ccc(Cl)c4c3c3ccccc3c12
InChIInChI=1S/C28H18Cl2/c1-15-7-13-23(29)27-17(15)9-11-21-22-12-10-18-16(2)8-14-24(30)28(18)26(22)20-6-4-3-5-19(20)25(21)27/h3-14H,1-2H3
InChIKeyIMHCWFDIYSJZPT-UHFFFAOYSA-N
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 20583839
ethane;pentakis(hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene)
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CID 175592023
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CID 164808812
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CID 102026599

Frequently Asked Questions

What is the IUPAC name of 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 101092978) is 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is Cc1ccc(Cl)c2c1ccc1c3ccc4c(C)ccc(Cl)c4c3c3ccccc3c12.
What is the InChIKey of 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is IMHCWFDIYSJZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2/c1-15-7-13-23(29)27-17(15)9-11-21-22-12-10-18-16(2)8-14-24(30)28(18)26(22)20-6-4-3-5-19(20)25(21)27/h3-14H,1-2H3.
What are the key properties of 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 425.36 g/mol, XLogP of 9.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 101092978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).