7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene

C26H12Br2F2 — CID 134962861

IUPAC7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene
SMILESFc1ccc(Br)c2ccc3ccc4c(ccc5ccc6c(Br)ccc(F)c6c54)c3c12
InChIInChI=1S/C26H12Br2F2/c27-19-9-11-21(29)25-17(19)7-3-13-1-5-15-16(23(13)25)6-2-14-4-8-18-20(28)10-12-22(30)26(18)24(14)15/h1-12H
InChIKeyVAWRKKKXJGFOQQ-UHFFFAOYSA-N
MW522.19 g/mol
LogP9.26
Rot. Bonds

About 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene

7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene (PubChem CID 134962861) has the molecular formula C26H12Br2F2 and a molecular weight of 522.19 g/mol. Its IUPAC name is 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene.

Molecular Properties

Compound Name7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene
PubChem CID134962861
Molecular FormulaC26H12Br2F2
Molecular Weight522.19 g/mol
Exact Mass519.93
IUPAC Name7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene
SMILESFc1ccc(Br)c2ccc3ccc4c(ccc5ccc6c(Br)ccc(F)c6c54)c3c12
InChIInChI=1S/C26H12Br2F2/c27-19-9-11-21(29)25-17(19)7-3-13-1-5-15-16(23(13)25)6-2-14-4-8-18-20(28)10-12-22(30)26(18)24(14)15/h1-12H
InChIKeyVAWRKKKXJGFOQQ-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.19
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene with MolForge

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1,3,6,8-Tetrabromopyrene
CID 67188
Pyrene, 1,6-Dibromo-
CID 176470

Frequently Asked Questions

What is the IUPAC name of 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene?
The IUPAC name of 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene (CID 134962861) is 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene.
What is the SMILES notation for 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene?
The canonical SMILES for 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene is Fc1ccc(Br)c2ccc3ccc4c(ccc5ccc6c(Br)ccc(F)c6c54)c3c12.
What is the InChIKey of 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene?
The InChIKey is VAWRKKKXJGFOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Br2F2/c27-19-9-11-21(29)25-17(19)7-3-13-1-5-15-16(23(13)25)6-2-14-4-8-18-20(28)10-12-22(30)26(18)24(14)15/h1-12H.
What are the key properties of 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene?
7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene has a molecular weight of 522.19 g/mol, XLogP of 9.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-dibromo-4,17-difluorohexacyclo[12.12.0.02,11.03,8.015,24.016,21]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene is sourced from PubChem (CID 134962861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).