5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene

C19H14Br2 — CID 139943356

IUPAC5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene
SMILESBrc1ccc2c(c1)c1c(c3cc(Br)ccc32)C2CCC1C2
InChIInChI=1S/C19H14Br2/c20-12-3-5-14-15-6-4-13(21)9-17(15)19-11-2-1-10(7-11)18(19)16(14)8-12/h3-6,8-11H,1-2,7H2
InChIKeyCTACEVOXIBLYQS-UHFFFAOYSA-N
MW402.13 g/mol
LogP6.88
Rot. Bonds

About 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene

5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene (PubChem CID 139943356) has the molecular formula C19H14Br2 and a molecular weight of 402.13 g/mol. Its IUPAC name is 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene.

Molecular Properties

Compound Name5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene
PubChem CID139943356
Molecular FormulaC19H14Br2
Molecular Weight402.13 g/mol
Exact Mass399.95
IUPAC Name5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene
SMILESBrc1ccc2c(c1)c1c(c3cc(Br)ccc32)C2CCC1C2
InChIInChI=1S/C19H14Br2/c20-12-3-5-14-15-6-4-13(21)9-17(15)19-11-2-1-10(7-11)18(19)16(14)8-12/h3-6,8-11H,1-2,7H2
InChIKeyCTACEVOXIBLYQS-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.13
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene?
The IUPAC name of 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene (CID 139943356) is 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene.
What is the SMILES notation for 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene?
The canonical SMILES for 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene is Brc1ccc2c(c1)c1c(c3cc(Br)ccc32)C2CCC1C2.
What is the InChIKey of 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene?
The InChIKey is CTACEVOXIBLYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2/c20-12-3-5-14-15-6-4-13(21)9-17(15)19-11-2-1-10(7-11)18(19)16(14)8-12/h3-6,8-11H,1-2,7H2.
What are the key properties of 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene?
5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene has a molecular weight of 402.13 g/mol, XLogP of 6.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dibromopentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2,4,6,8,10,12,14-heptaene is sourced from PubChem (CID 139943356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).