5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole

C19H12F2N4 — CID 21138109

IUPAC5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole
SMILESC=C=C=C=C=C(F)C(C(F)=C=C=C=C=C)=C(/C=C/C)c1nnnn1C
InChIInChI=1S/C19H12F2N4/c1-5-8-10-13-16(20)18(17(21)14-11-9-6-2)15(12-7-3)19-22-23-24-25(19)4/h7,12H,1-2H2,3-4H3/b12-7+
InChIKeyOBCSISGBFVNJHX-KPKJPENVSA-N
MW334.33 g/mol
LogP3.75
Rot. Bonds4

About 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole

5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole (PubChem CID 21138109) has the molecular formula C19H12F2N4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole
PubChem CID21138109
Molecular FormulaC19H12F2N4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole
SMILESC=C=C=C=C=C(F)C(C(F)=C=C=C=C=C)=C(/C=C/C)c1nnnn1C
InChIInChI=1S/C19H12F2N4/c1-5-8-10-13-16(20)18(17(21)14-11-9-6-2)15(12-7-3)19-22-23-24-25(19)4/h7,12H,1-2H2,3-4H3/b12-7+
InChIKeyOBCSISGBFVNJHX-KPKJPENVSA-N
XLogP3.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole?
The IUPAC name of 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole (CID 21138109) is 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole.
What is the SMILES notation for 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole?
The canonical SMILES for 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole is C=C=C=C=C=C(F)C(C(F)=C=C=C=C=C)=C(/C=C/C)c1nnnn1C.
What is the InChIKey of 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole?
The InChIKey is OBCSISGBFVNJHX-KPKJPENVSA-N. The full InChI is InChI=1S/C19H12F2N4/c1-5-8-10-13-16(20)18(17(21)14-11-9-6-2)15(12-7-3)19-22-23-24-25(19)4/h7,12H,1-2H2,3-4H3/b12-7+.
What are the key properties of 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole?
5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole has a molecular weight of 334.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-6-fluoro-5-(1-fluorohexa-1,2,3,4,5-pentaenyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole is sourced from PubChem (CID 21138109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).