4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole

C33H29Cl4F2N9 — CID 138637617

IUPAC4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole
SMILESCC(C)c1c(F)c(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3ccnn3)c2-n2ccnn2)c1-n1cc(Cl)nn1
InChIInChI=1S/C33H29Cl4F2N9/c1-17(2)28-30(38)24(35)14-21(32(28)48-16-27(37)42-45-48)12-19(4)29-31(39)25(36)13-20(33(29)47-10-8-41-44-47)11-18(3)23-15-22(34)5-6-26(23)46-9-7-40-43-46/h5-10,13-19H,11-12H2,1-4H3
InChIKeyHPGURMGDFGQOEY-UHFFFAOYSA-N
MW731.47 g/mol
LogP9.14
Rot. Bonds10

About 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole

4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole (PubChem CID 138637617) has the molecular formula C33H29Cl4F2N9 and a molecular weight of 731.47 g/mol. Its IUPAC name is 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole.

Molecular Properties

Compound Name4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole
PubChem CID138637617
Molecular FormulaC33H29Cl4F2N9
Molecular Weight731.47 g/mol
Exact Mass729.13
IUPAC Name4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole
SMILESCC(C)c1c(F)c(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3ccnn3)c2-n2ccnn2)c1-n1cc(Cl)nn1
InChIInChI=1S/C33H29Cl4F2N9/c1-17(2)28-30(38)24(35)14-21(32(28)48-16-27(37)42-45-48)12-19(4)29-31(39)25(36)13-20(33(29)47-10-8-41-44-47)11-18(3)23-15-22(34)5-6-26(23)46-9-7-40-43-46/h5-10,13-19H,11-12H2,1-4H3
InChIKeyHPGURMGDFGQOEY-UHFFFAOYSA-N
XLogP9.14
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.47
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole?
The IUPAC name of 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole (CID 138637617) is 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole.
What is the SMILES notation for 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole?
The canonical SMILES for 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole is CC(C)c1c(F)c(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3ccnn3)c2-n2ccnn2)c1-n1cc(Cl)nn1.
What is the InChIKey of 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole?
The InChIKey is HPGURMGDFGQOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl4F2N9/c1-17(2)28-30(38)24(35)14-21(32(28)48-16-27(37)42-45-48)12-19(4)29-31(39)25(36)13-20(33(29)47-10-8-41-44-47)11-18(3)23-15-22(34)5-6-26(23)46-9-7-40-43-46/h5-10,13-19H,11-12H2,1-4H3.
What are the key properties of 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole?
4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole has a molecular weight of 731.47 g/mol, XLogP of 9.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-chloro-6-[2-[3-chloro-5-[2-[5-chloro-2-(triazol-1-yl)phenyl]propyl]-2-fluoro-6-(triazol-1-yl)phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]triazole is sourced from PubChem (CID 138637617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).