3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile

C38H19F5N2O — CID 118920537

IUPAC3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile
SMILESN#Cc1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1N1c2ccccc2C2(c3ccccc3Oc3ccccc32)c2ccccc21
InChIInChI=1S/C38H19F5N2O/c39-32-31(33(40)35(42)36(43)34(32)41)22-11-9-10-21(20-44)37(22)45-27-16-5-1-12-23(27)38(24-13-2-6-17-28(24)45)25-14-3-7-18-29(25)46-30-19-8-4-15-26(30)38/h1-19H
InChIKeyXCQYWHCTLRPWGK-UHFFFAOYSA-N
MW614.57 g/mol
LogP10.19
Rot. Bonds2

About 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile

3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile (PubChem CID 118920537) has the molecular formula C38H19F5N2O and a molecular weight of 614.57 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile
PubChem CID118920537
Molecular FormulaC38H19F5N2O
Molecular Weight614.57 g/mol
Exact Mass614.14
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile
SMILESN#Cc1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1N1c2ccccc2C2(c3ccccc3Oc3ccccc32)c2ccccc21
InChIInChI=1S/C38H19F5N2O/c39-32-31(33(40)35(42)36(43)34(32)41)22-11-9-10-21(20-44)37(22)45-27-16-5-1-12-23(27)38(24-13-2-6-17-28(24)45)25-14-3-7-18-29(25)46-30-19-8-4-15-26(30)38/h1-19H
InChIKeyXCQYWHCTLRPWGK-UHFFFAOYSA-N
XLogP10.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 153452226
spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
CID 164809024
2-(9,9-dimethylacridin-10-yl)benzene-1,3-dicarbonitrile
CID 145009819
3-[3-cyano-2,5-di(phenoxazin-10-yl)phenyl]-2,5-di(phenoxazin-10-yl)benzonitrile
CID 135273556
10-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[acridine-9,9'-xanthene]
CID 146654706
2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile
CID 157173836
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[acridine-9,9'-thioxanthene]-10-ylbenzonitrile;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile
CID 160806653
10-(2-quinoxalin-5-ylphenyl)spiro[acridine-9,9'-xanthene]
CID 122435709
4-(5-phenoxazin-10-ylnaphthalen-1-yl)naphthalene-1,3-dicarbonitrile
CID 122435576
boric acid;spiro[fluorene-9,9'-xanthene]
CID 175979012
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile (CID 118920537) is 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile is N#Cc1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1N1c2ccccc2C2(c3ccccc3Oc3ccccc32)c2ccccc21.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile?
The InChIKey is XCQYWHCTLRPWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19F5N2O/c39-32-31(33(40)35(42)36(43)34(32)41)22-11-9-10-21(20-44)37(22)45-27-16-5-1-12-23(27)38(24-13-2-6-17-28(24)45)25-14-3-7-18-29(25)46-30-19-8-4-15-26(30)38/h1-19H.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile?
3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile has a molecular weight of 614.57 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)-2-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile is sourced from PubChem (CID 118920537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).