4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile

C32H18ClNO — CID 139477232

IUPAC4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c(Cl)cccc32)cc1
InChIInChI=1S/C32H18ClNO/c33-28-13-6-11-26-30(28)23-7-1-2-9-24(23)32(26)25-10-3-4-14-29(25)35-31-22(8-5-12-27(31)32)21-17-15-20(19-34)16-18-21/h1-18H
InChIKeyPNTHBOQLGPKYJB-UHFFFAOYSA-N
MW467.96 g/mol
LogP8.35
Rot. Bonds1

About 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile

4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile (PubChem CID 139477232) has the molecular formula C32H18ClNO and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile
PubChem CID139477232
Molecular FormulaC32H18ClNO
Molecular Weight467.96 g/mol
Exact Mass467.11
IUPAC Name4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c(Cl)cccc32)cc1
InChIInChI=1S/C32H18ClNO/c33-28-13-6-11-26-30(28)23-7-1-2-9-24(23)32(26)25-10-3-4-14-29(25)35-31-22(8-5-12-27(31)32)21-17-15-20(19-34)16-18-21/h1-18H
InChIKeyPNTHBOQLGPKYJB-UHFFFAOYSA-N
XLogP8.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile
CID 146495138
4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 159371573
4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile
CID 157175356
4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile
CID 161128839
4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile;4-[4-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile;4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 160882389
4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile
CID 139476897
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031308
4-[4-[5'-(3,5-diphenylphenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile
CID 146362644
4-chlorospiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161050140
4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 156675420
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-[4-[4-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile;4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 157175099

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile?
The IUPAC name of 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile (CID 139477232) is 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile.
What is the SMILES notation for 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile?
The canonical SMILES for 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile is N#Cc1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c(Cl)cccc32)cc1.
What is the InChIKey of 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile?
The InChIKey is PNTHBOQLGPKYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18ClNO/c33-28-13-6-11-26-30(28)23-7-1-2-9-24(23)32(26)25-10-3-4-14-29(25)35-31-22(8-5-12-27(31)32)21-17-15-20(19-34)16-18-21/h1-18H.
What are the key properties of 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile?
4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile has a molecular weight of 467.96 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile is sourced from PubChem (CID 139477232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).