7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile

C52H31NO — CID 146215858

IUPAC7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(-c3c4cccc(-c5ccccc5)c4cc4c(-c5ccccc5)cccc34)ccc1-2
InChIInChI=1S/C52H31NO/c53-32-33-25-27-39-40-28-26-36(30-48(40)52(47(39)29-33)45-21-7-9-23-49(45)54-50-24-10-8-22-46(50)52)51-41-19-11-17-37(34-13-3-1-4-14-34)43(41)31-44-38(18-12-20-42(44)51)35-15-5-2-6-16-35/h1-31H
InChIKeyYKPNIPBPXOCXAR-UHFFFAOYSA-N
MW685.83 g/mol
LogP13.33
Rot. Bonds3

About 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile

7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile (PubChem CID 146215858) has the molecular formula C52H31NO and a molecular weight of 685.83 g/mol. Its IUPAC name is 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile.

Molecular Properties

Compound Name7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile
PubChem CID146215858
Molecular FormulaC52H31NO
Molecular Weight685.83 g/mol
Exact Mass685.24
IUPAC Name7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(-c3c4cccc(-c5ccccc5)c4cc4c(-c5ccccc5)cccc34)ccc1-2
InChIInChI=1S/C52H31NO/c53-32-33-25-27-39-40-28-26-36(30-48(40)52(47(39)29-33)45-21-7-9-23-49(45)54-50-24-10-8-22-46(50)52)51-41-19-11-17-37(34-13-3-1-4-14-34)43(41)31-44-38(18-12-20-42(44)51)35-15-5-2-6-16-35/h1-31H
InChIKeyYKPNIPBPXOCXAR-UHFFFAOYSA-N
XLogP13.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,2'-bis(10-phenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]
CID 59096369
[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid
CID 155767891
7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 90194777
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphthalen-1-yl]benzonitrile;5-methyl-2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)pyrimidine;5-methyl-2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)pyrimidine
CID 159092205
2-(10-phenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-1'-amine
CID 146215869
18-(10-phenylanthracen-9-yl)spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]
CID 118521003
7-chlorospiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 139034721
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 147845671
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-[2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 159819243
4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 166738009
9-phenyl-9-[3-[10-phenyl-8-[3-(9-phenylxanthen-9-yl)phenyl]anthracen-1-yl]phenyl]xanthene
CID 155333539

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile?
The IUPAC name of 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile (CID 146215858) is 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile.
What is the SMILES notation for 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile?
The canonical SMILES for 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(-c3c4cccc(-c5ccccc5)c4cc4c(-c5ccccc5)cccc34)ccc1-2.
What is the InChIKey of 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile?
The InChIKey is YKPNIPBPXOCXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31NO/c53-32-33-25-27-39-40-28-26-36(30-48(40)52(47(39)29-33)45-21-7-9-23-49(45)54-50-24-10-8-22-46(50)52)51-41-19-11-17-37(34-13-3-1-4-14-34)43(41)31-44-38(18-12-20-42(44)51)35-15-5-2-6-16-35/h1-31H.
What are the key properties of 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile?
7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile has a molecular weight of 685.83 g/mol, XLogP of 13.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile is sourced from PubChem (CID 146215858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).