9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole

C45H31FN4O3 — CID 153413979

IUPAC9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
SMILESCc1cc(Oc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c(Oc2ccccc2)c1
InChIInChI=1S/C45H31FN4O3/c1-30-23-42(52-34-12-4-2-5-13-34)45(43(24-30)53-35-14-6-3-7-15-35)31-28-48-49(29-31)33-11-10-16-36(26-33)51-37-19-20-39-38-17-8-9-18-40(38)50(41(39)27-37)44-25-32(46)21-22-47-44/h2-29H,1H3
InChIKeyKXRFYHNZFFUSKO-UHFFFAOYSA-N
MW694.77 g/mol
LogP11.86
Rot. Bonds9

About 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole

9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole (PubChem CID 153413979) has the molecular formula C45H31FN4O3 and a molecular weight of 694.77 g/mol. Its IUPAC name is 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

Compound Name9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
PubChem CID153413979
Molecular FormulaC45H31FN4O3
Molecular Weight694.77 g/mol
Exact Mass694.24
IUPAC Name9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
SMILESCc1cc(Oc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c(Oc2ccccc2)c1
InChIInChI=1S/C45H31FN4O3/c1-30-23-42(52-34-12-4-2-5-13-34)45(43(24-30)53-35-14-6-3-7-15-35)31-28-48-49(29-31)33-11-10-16-36(26-33)51-37-19-20-39-38-17-8-9-18-40(38)50(41(39)27-37)44-25-32(46)21-22-47-44/h2-29H,1H3
InChIKeyKXRFYHNZFFUSKO-UHFFFAOYSA-N
XLogP11.86
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole?
The IUPAC name of 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole (CID 153413979) is 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole.
What is the SMILES notation for 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole?
The canonical SMILES for 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole is Cc1cc(Oc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c(Oc2ccccc2)c1.
What is the InChIKey of 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole?
The InChIKey is KXRFYHNZFFUSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31FN4O3/c1-30-23-42(52-34-12-4-2-5-13-34)45(43(24-30)53-35-14-6-3-7-15-35)31-28-48-49(29-31)33-11-10-16-36(26-33)51-37-19-20-39-38-17-8-9-18-40(38)50(41(39)27-37)44-25-32(46)21-22-47-44/h2-29H,1H3.
What are the key properties of 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole?
9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole has a molecular weight of 694.77 g/mol, XLogP of 11.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153413979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).