1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole

C46H41Cl3FN9 — CID 134535104

IUPAC1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole
SMILESCc1cn(-c2ccc(Cl)cc2C(C)Cc2cc(Cl)c(F)c(C(C)Cc3cc(Cl)cc(C(C)C)c3-n3cc(-c4ccccc4)nn3)c2-n2cc(-c3ccccc3)nn2)nn1
InChIInChI=1S/C46H41Cl3FN9/c1-27(2)37-23-36(48)20-33(45(37)58-25-40(52-55-58)31-12-8-6-9-13-31)19-29(4)43-44(50)39(49)21-34(46(43)59-26-41(53-56-59)32-14-10-7-11-15-32)18-28(3)38-22-35(47)16-17-42(38)57-24-30(5)51-54-57/h6-17,20-29H,18-19H2,1-5H3
InChIKeyXPRHBPUDCGFVPE-UHFFFAOYSA-N
MW845.25 g/mol
LogP11.99
Rot. Bonds12

About 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole

1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole (PubChem CID 134535104) has the molecular formula C46H41Cl3FN9 and a molecular weight of 845.25 g/mol. Its IUPAC name is 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole
PubChem CID134535104
Molecular FormulaC46H41Cl3FN9
Molecular Weight845.25 g/mol
Exact Mass843.25
IUPAC Name1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole
SMILESCc1cn(-c2ccc(Cl)cc2C(C)Cc2cc(Cl)c(F)c(C(C)Cc3cc(Cl)cc(C(C)C)c3-n3cc(-c4ccccc4)nn3)c2-n2cc(-c3ccccc3)nn2)nn1
InChIInChI=1S/C46H41Cl3FN9/c1-27(2)37-23-36(48)20-33(45(37)58-25-40(52-55-58)31-12-8-6-9-13-31)19-29(4)43-44(50)39(49)21-34(46(43)59-26-41(53-56-59)32-14-10-7-11-15-32)18-28(3)38-22-35(47)16-17-42(38)57-24-30(5)51-54-57/h6-17,20-29H,18-19H2,1-5H3
InChIKeyXPRHBPUDCGFVPE-UHFFFAOYSA-N
XLogP11.99
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.25
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole?
The IUPAC name of 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole (CID 134535104) is 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole.
What is the SMILES notation for 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole?
The canonical SMILES for 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole is Cc1cn(-c2ccc(Cl)cc2C(C)Cc2cc(Cl)c(F)c(C(C)Cc3cc(Cl)cc(C(C)C)c3-n3cc(-c4ccccc4)nn3)c2-n2cc(-c3ccccc3)nn2)nn1.
What is the InChIKey of 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole?
The InChIKey is XPRHBPUDCGFVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41Cl3FN9/c1-27(2)37-23-36(48)20-33(45(37)58-25-40(52-55-58)31-12-8-6-9-13-31)19-29(4)43-44(50)39(49)21-34(46(43)59-26-41(53-56-59)32-14-10-7-11-15-32)18-28(3)38-22-35(47)16-17-42(38)57-24-30(5)51-54-57/h6-17,20-29H,18-19H2,1-5H3.
What are the key properties of 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole?
1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole has a molecular weight of 845.25 g/mol, XLogP of 11.99, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-(4-methyltriazol-1-yl)phenyl]propyl]-2-fluoro-6-(4-phenyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-phenyltriazole is sourced from PubChem (CID 134535104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).