6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene

C26H13BrF2 — CID 134962863

IUPAC6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene
SMILESFc1ccc(F)c2c1c1c3ccccc3ccc1c1ccc3c(Br)cccc3c12
InChIInChI=1S/C26H13BrF2/c27-20-7-3-6-17-16(20)10-11-19-18-9-8-14-4-1-2-5-15(14)23(18)25-21(28)12-13-22(29)26(25)24(17)19/h1-13H
InChIKeyPKDYDRHOTJRBFV-UHFFFAOYSA-N
MW443.29 g/mol
LogP8.49
Rot. Bonds

About 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene

6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene (PubChem CID 134962863) has the molecular formula C26H13BrF2 and a molecular weight of 443.29 g/mol. Its IUPAC name is 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene
PubChem CID134962863
Molecular FormulaC26H13BrF2
Molecular Weight443.29 g/mol
Exact Mass442.02
IUPAC Name6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene
SMILESFc1ccc(F)c2c1c1c3ccccc3ccc1c1ccc3c(Br)cccc3c12
InChIInChI=1S/C26H13BrF2/c27-20-7-3-6-17-16(20)10-11-19-18-9-8-14-4-1-2-5-15(14)23(18)25-21(28)12-13-22(29)26(25)24(17)19/h1-13H
InChIKeyPKDYDRHOTJRBFV-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.29
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene (CID 134962863) is 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene is Fc1ccc(F)c2c1c1c3ccccc3ccc1c1ccc3c(Br)cccc3c12.
What is the InChIKey of 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene?
The InChIKey is PKDYDRHOTJRBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13BrF2/c27-20-7-3-6-17-16(20)10-11-19-18-9-8-14-4-1-2-5-15(14)23(18)25-21(28)12-13-22(29)26(25)24(17)19/h1-13H.
What are the key properties of 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene?
6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene has a molecular weight of 443.29 g/mol, XLogP of 8.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 134962863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).