4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one

C32H22BrNO — CID 155356717

IUPAC4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one
SMILESC=C/C=C\C=C(/C)n1c2ccccc2c2cc(-c3cccc4c3-c3c(Br)cccc3C4=O)ccc21
InChIInChI=1S/C32H22BrNO/c1-3-4-5-10-20(2)34-28-16-7-6-11-23(28)26-19-21(17-18-29(26)34)22-12-8-13-24-30(22)31-25(32(24)35)14-9-15-27(31)33/h3-19H,1H2,2H3/b5-4-,20-10+
InChIKeyXCSFUPYOHIZZPL-GLGUXOMDSA-N
MW516.44 g/mol
LogP9.04
Rot. Bonds4

About 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one

4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one (PubChem CID 155356717) has the molecular formula C32H22BrNO and a molecular weight of 516.44 g/mol. Its IUPAC name is 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one.

Molecular Properties

Compound Name4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one
PubChem CID155356717
Molecular FormulaC32H22BrNO
Molecular Weight516.44 g/mol
Exact Mass515.09
IUPAC Name4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one
SMILESC=C/C=C\C=C(/C)n1c2ccccc2c2cc(-c3cccc4c3-c3c(Br)cccc3C4=O)ccc21
InChIInChI=1S/C32H22BrNO/c1-3-4-5-10-20(2)34-28-16-7-6-11-23(28)26-19-21(17-18-29(26)34)22-12-8-13-24-30(22)31-25(32(24)35)14-9-15-27(31)33/h3-19H,1H2,2H3/b5-4-,20-10+
InChIKeyXCSFUPYOHIZZPL-GLGUXOMDSA-N
XLogP9.04
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one?
The IUPAC name of 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one (CID 155356717) is 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one.
What is the SMILES notation for 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one?
The canonical SMILES for 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one is C=C/C=C\C=C(/C)n1c2ccccc2c2cc(-c3cccc4c3-c3c(Br)cccc3C4=O)ccc21.
What is the InChIKey of 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one?
The InChIKey is XCSFUPYOHIZZPL-GLGUXOMDSA-N. The full InChI is InChI=1S/C32H22BrNO/c1-3-4-5-10-20(2)34-28-16-7-6-11-23(28)26-19-21(17-18-29(26)34)22-12-8-13-24-30(22)31-25(32(24)35)14-9-15-27(31)33/h3-19H,1H2,2H3/b5-4-,20-10+.
What are the key properties of 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one?
4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one has a molecular weight of 516.44 g/mol, XLogP of 9.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one is sourced from PubChem (CID 155356717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).