4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile

C35H25NO — CID 146495138

IUPAC4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4ccc(C#N)cc4)cccc32)c2ccccc21
InChIInChI=1S/C35H25NO/c1-34(2)26-11-3-5-13-28(26)35(29-14-6-4-12-27(29)34)30-15-7-8-17-32(30)37-33-25(10-9-16-31(33)35)24-20-18-23(22-36)19-21-24/h3-21H,1-2H3
InChIKeyFYIGOFUXIBLSLG-UHFFFAOYSA-N
MW475.59 g/mol
LogP8.35
Rot. Bonds1

About 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile

4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile (PubChem CID 146495138) has the molecular formula C35H25NO and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile.

Molecular Properties

Compound Name4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile
PubChem CID146495138
Molecular FormulaC35H25NO
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4ccc(C#N)cc4)cccc32)c2ccccc21
InChIInChI=1S/C35H25NO/c1-34(2)26-11-3-5-13-28(26)35(29-14-6-4-12-27(29)34)30-15-7-8-17-32(30)37-33-25(10-9-16-31(33)35)24-20-18-23(22-36)19-21-24/h3-21H,1-2H3
InChIKeyFYIGOFUXIBLSLG-UHFFFAOYSA-N
XLogP8.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile
CID 139477232
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 166995669
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031308
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-[5'-(3,5-diphenylphenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile
CID 146362644
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031429
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile
CID 163862024
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

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile?
The IUPAC name of 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile (CID 146495138) is 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile.
What is the SMILES notation for 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile?
The canonical SMILES for 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile is CC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4ccc(C#N)cc4)cccc32)c2ccccc21.
What is the InChIKey of 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile?
The InChIKey is FYIGOFUXIBLSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25NO/c1-34(2)26-11-3-5-13-28(26)35(29-14-6-4-12-27(29)34)30-15-7-8-17-32(30)37-33-25(10-9-16-31(33)35)24-20-18-23(22-36)19-21-24/h3-21H,1-2H3.
What are the key properties of 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile?
4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile has a molecular weight of 475.59 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-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile is sourced from PubChem (CID 146495138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).