(9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene

C20H17Br — CID 170053448

IUPAC(9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene
SMILESC=C/C=C\C=C(/C)[C@H]1c2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C20H17Br/c1-3-4-5-8-14(2)20-18-10-7-6-9-16(18)17-12-11-15(21)13-19(17)20/h3-13,20H,1H2,2H3/b5-4-,14-8+/t20-/m0/s1
InChIKeyWYKNDBKQDPTGMM-OZAUYDQNSA-N
MW337.26 g/mol
LogP6.25
Rot. Bonds3

About (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene

(9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene (PubChem CID 170053448) has the molecular formula C20H17Br and a molecular weight of 337.26 g/mol. Its IUPAC name is (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene.

Molecular Properties

Compound Name(9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene
PubChem CID170053448
Molecular FormulaC20H17Br
Molecular Weight337.26 g/mol
Exact Mass336.05
IUPAC Name(9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene
SMILESC=C/C=C\C=C(/C)[C@H]1c2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C20H17Br/c1-3-4-5-8-14(2)20-18-10-7-6-9-16(18)17-12-11-15(21)13-19(17)20/h3-13,20H,1H2,2H3/b5-4-,14-8+/t20-/m0/s1
InChIKeyWYKNDBKQDPTGMM-OZAUYDQNSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.26
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene?
The IUPAC name of (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene (CID 170053448) is (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene.
What is the SMILES notation for (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene?
The canonical SMILES for (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene is C=C/C=C\C=C(/C)[C@H]1c2ccccc2-c2ccc(Br)cc21.
What is the InChIKey of (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene?
The InChIKey is WYKNDBKQDPTGMM-OZAUYDQNSA-N. The full InChI is InChI=1S/C20H17Br/c1-3-4-5-8-14(2)20-18-10-7-6-9-16(18)17-12-11-15(21)13-19(17)20/h3-13,20H,1H2,2H3/b5-4-,14-8+/t20-/m0/s1.
What are the key properties of (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene?
(9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene has a molecular weight of 337.26 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-bromo-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9H-fluorene is sourced from PubChem (CID 170053448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).