3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole

C46H40Br4F2N2O2 — CID 158438951

IUPAC3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole
SMILESCOc1cccc(CCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.COc1cccc(CCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/2C23H20Br2FNO/c2*1-28-19-4-2-3-15(11-19)5-8-18(26)14-27-22-9-6-16(24)12-20(22)21-13-17(25)7-10-23(21)27/h2*2-4,6-7,9-13,18H,5,8,14H2,1H3
InChIKeyHCOQMCKJYOBEMW-UHFFFAOYSA-N
MW1010.45 g/mol
LogP14.60
Rot. Bonds12

About 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole

3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole (PubChem CID 158438951) has the molecular formula C46H40Br4F2N2O2 and a molecular weight of 1010.45 g/mol. Its IUPAC name is 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole.

Molecular Properties

Compound Name3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole
PubChem CID158438951
Molecular FormulaC46H40Br4F2N2O2
Molecular Weight1010.45 g/mol
Exact Mass1005.98
IUPAC Name3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole
SMILESCOc1cccc(CCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.COc1cccc(CCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/2C23H20Br2FNO/c2*1-28-19-4-2-3-15(11-19)5-8-18(26)14-27-22-9-6-16(24)12-20(22)21-13-17(25)7-10-23(21)27/h2*2-4,6-7,9-13,18H,5,8,14H2,1H3
InChIKeyHCOQMCKJYOBEMW-UHFFFAOYSA-N
XLogP14.60
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.45
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-(3,6-dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-3-methoxyaniline
CID 46853447
5-Bromo-2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-methylindole
CID 44142436
2-(3-bromocarbazol-9-yl)-N-ethyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 155537862
1-(6-bromo-9-ethylcarbazol-3-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 86298704
3-carbazol-9-yl-N-[2-[4-[2-[3-carbazol-9-ylpropyl(methyl)amino]ethyl]-2,5-dimethoxyphenyl]ethyl]-N-methylpropan-1-amine
CID 145956232
3,6-Dibromo-9-(4-methoxyphenyl)-9H-carbazole
CID 58620860
5-Bromo-2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methylindole
CID 44142445
5-Bromo-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-1-methylindole
CID 44142446
3-[6-Bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
CID 155547418
1-(N-benzyl-3-methoxyanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 72696611
N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
CID 72696872
3,6-Dibromo-9-[2-fluoro-3-(3-methoxyphenoxy)propyl]carbazole
CID 72696876

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole?
The IUPAC name of 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole (CID 158438951) is 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole.
What is the SMILES notation for 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole?
The canonical SMILES for 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole is COc1cccc(CCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.COc1cccc(CCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
What is the InChIKey of 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole?
The InChIKey is HCOQMCKJYOBEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20Br2FNO/c2*1-28-19-4-2-3-15(11-19)5-8-18(26)14-27-22-9-6-16(24)12-20(22)21-13-17(25)7-10-23(21)27/h2*2-4,6-7,9-13,18H,5,8,14H2,1H3.
What are the key properties of 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole?
3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole has a molecular weight of 1010.45 g/mol, XLogP of 14.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole is sourced from PubChem (CID 158438951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).