4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid

C42H27FN8O3 — CID 155020711

IUPAC4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnnn2-c2cc(-c3ccc(-c4cnnn4-c4ccc5c(c4)c4ccccc4n5CO)cc3)c3[nH]c4ccc(F)cc4c3c2)cc1
InChIInChI=1S/C42H27FN8O3/c43-28-13-15-36-33(17-28)35-20-30(51-40(22-45-48-51)26-9-11-27(12-10-26)42(53)54)19-32(41(35)46-36)24-5-7-25(8-6-24)39-21-44-47-50(39)29-14-16-38-34(18-29)31-3-1-2-4-37(31)49(38)23-52/h1-22,46,52H,23H2,(H,53,54)
InChIKeyKFZGFSIRGSWNGQ-UHFFFAOYSA-N
MW710.73 g/mol
LogP8.38
Rot. Bonds7

About 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid

4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid (PubChem CID 155020711) has the molecular formula C42H27FN8O3 and a molecular weight of 710.73 g/mol. Its IUPAC name is 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid
PubChem CID155020711
Molecular FormulaC42H27FN8O3
Molecular Weight710.73 g/mol
Exact Mass710.22
IUPAC Name4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnnn2-c2cc(-c3ccc(-c4cnnn4-c4ccc5c(c4)c4ccccc4n5CO)cc3)c3[nH]c4ccc(F)cc4c3c2)cc1
InChIInChI=1S/C42H27FN8O3/c43-28-13-15-36-33(17-28)35-20-30(51-40(22-45-48-51)26-9-11-27(12-10-26)42(53)54)19-32(41(35)46-36)24-5-7-25(8-6-24)39-21-44-47-50(39)29-14-16-38-34(18-29)31-3-1-2-4-37(31)49(38)23-52/h1-22,46,52H,23H2,(H,53,54)
InChIKeyKFZGFSIRGSWNGQ-UHFFFAOYSA-N
XLogP8.38
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid (CID 155020711) is 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnnn2-c2cc(-c3ccc(-c4cnnn4-c4ccc5c(c4)c4ccccc4n5CO)cc3)c3[nH]c4ccc(F)cc4c3c2)cc1.
What is the InChIKey of 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid?
The InChIKey is KFZGFSIRGSWNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27FN8O3/c43-28-13-15-36-33(17-28)35-20-30(51-40(22-45-48-51)26-9-11-27(12-10-26)42(53)54)19-32(41(35)46-36)24-5-7-25(8-6-24)39-21-44-47-50(39)29-14-16-38-34(18-29)31-3-1-2-4-37(31)49(38)23-52/h1-22,46,52H,23H2,(H,53,54).
What are the key properties of 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid?
4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid has a molecular weight of 710.73 g/mol, XLogP of 8.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 155020711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).