6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile

C44H27FN2O — CID 121296794

IUPAC6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)Oc3ccccc3C4(c3ccccc3)c3ccccc3)ccc1n2-c1ccc(F)cc1
InChIInChI=1S/C44H27FN2O/c45-34-18-20-35(21-19-34)47-40-23-15-29(28-46)25-36(40)37-26-30(17-24-41(37)47)31-16-22-39-43(27-31)48-42-14-8-7-13-38(42)44(39,32-9-3-1-4-10-32)33-11-5-2-6-12-33/h1-27H
InChIKeyIKYWGPABLIQTJR-UHFFFAOYSA-N
MW618.71 g/mol
LogP10.95
Rot. Bonds4

About 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile

6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile (PubChem CID 121296794) has the molecular formula C44H27FN2O and a molecular weight of 618.71 g/mol. Its IUPAC name is 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile
PubChem CID121296794
Molecular FormulaC44H27FN2O
Molecular Weight618.71 g/mol
Exact Mass618.21
IUPAC Name6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)Oc3ccccc3C4(c3ccccc3)c3ccccc3)ccc1n2-c1ccc(F)cc1
InChIInChI=1S/C44H27FN2O/c45-34-18-20-35(21-19-34)47-40-23-15-29(28-46)25-36(40)37-26-30(17-24-41(37)47)31-16-22-39-43(27-31)48-42-14-8-7-13-38(42)44(39,32-9-3-1-4-10-32)33-11-5-2-6-12-33/h1-27H
InChIKeyIKYWGPABLIQTJR-UHFFFAOYSA-N
XLogP10.95
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile?
The IUPAC name of 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile (CID 121296794) is 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile.
What is the SMILES notation for 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile?
The canonical SMILES for 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)Oc3ccccc3C4(c3ccccc3)c3ccccc3)ccc1n2-c1ccc(F)cc1.
What is the InChIKey of 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile?
The InChIKey is IKYWGPABLIQTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27FN2O/c45-34-18-20-35(21-19-34)47-40-23-15-29(28-46)25-36(40)37-26-30(17-24-41(37)47)31-16-22-39-43(27-31)48-42-14-8-7-13-38(42)44(39,32-9-3-1-4-10-32)33-11-5-2-6-12-33/h1-27H.
What are the key properties of 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile?
6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile has a molecular weight of 618.71 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-diphenylxanthen-3-yl)-9-(4-fluorophenyl)carbazole-3-carbonitrile is sourced from PubChem (CID 121296794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).