3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile

C110H74BBrN10O4 — CID 158272592

IUPAC3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile
SMILESCC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)OC1(C)C.N#Cc1cc(-c2ccccn2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c1.N#Cc1cc(Br)cc(-c2ccccn2)c1
InChIInChI=1S/C52H31N5O.C46H36BN3O3.C12H7BrN2/c53-32-33-29-36(31-37(30-33)45-26-11-12-28-54-45)38-20-13-24-43-47(38)39-19-7-8-22-41(39)52(43)42-23-9-10-27-46(42)58-48-40(21-14-25-44(48)52)51-56-49(34-15-3-1-4-16-34)55-50(57-51)35-17-5-2-6-18-35;1-44(2)45(3,4)53-47(52-44)37-27-16-25-35-39(37)31-21-11-12-23-33(31)46(35)34-24-13-14-28-38(34)51-40-32(22-15-26-36(40)46)43-49-41(29-17-7-5-8-18-29)48-42(50-43)30-19-9-6-10-20-30;13-11-6-9(8-14)5-10(7-11)12-3-1-2-4-15-12/h1-31H;5-28H,1-4H3;1-7H
InChIKeyGJFKFCCBUXJMQL-UHFFFAOYSA-N
MW1690.58 g/mol
LogP24.97
Rot. Bonds10

About 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile

3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile (PubChem CID 158272592) has the molecular formula C110H74BBrN10O4 and a molecular weight of 1690.58 g/mol. Its IUPAC name is 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile
PubChem CID158272592
Molecular FormulaC110H74BBrN10O4
Molecular Weight1690.58 g/mol
Exact Mass1688.52
IUPAC Name3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile
SMILESCC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)OC1(C)C.N#Cc1cc(-c2ccccn2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c1.N#Cc1cc(Br)cc(-c2ccccn2)c1
InChIInChI=1S/C52H31N5O.C46H36BN3O3.C12H7BrN2/c53-32-33-29-36(31-37(30-33)45-26-11-12-28-54-45)38-20-13-24-43-47(38)39-19-7-8-22-41(39)52(43)42-23-9-10-27-46(42)58-48-40(21-14-25-44(48)52)51-56-49(34-15-3-1-4-16-34)55-50(57-51)35-17-5-2-6-18-35;1-44(2)45(3,4)53-47(52-44)37-27-16-25-35-39(37)31-21-11-12-23-33(31)46(35)34-24-13-14-28-38(34)51-40-32(22-15-26-36(40)46)43-49-41(29-17-7-5-8-18-29)48-42(50-43)30-19-9-6-10-20-30;13-11-6-9(8-14)5-10(7-11)12-3-1-2-4-15-12/h1-31H;5-28H,1-4H3;1-7H
InChIKeyGJFKFCCBUXJMQL-UHFFFAOYSA-N
XLogP24.97
TPSA187.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.58
LogP ≤ 524.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
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-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-[3-[3-[4-[(9R)-4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 166738180
4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 166995811
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
2-phenyl-4-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947317
2-phenyl-4-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167178263
4-phenyl-6-pyridin-2-yl-2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388774
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 153452226
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile?
The IUPAC name of 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile (CID 158272592) is 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile.
What is the SMILES notation for 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile?
The canonical SMILES for 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile is CC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)OC1(C)C.N#Cc1cc(-c2ccccn2)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c1.N#Cc1cc(Br)cc(-c2ccccn2)c1.
What is the InChIKey of 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile?
The InChIKey is GJFKFCCBUXJMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5O.C46H36BN3O3.C12H7BrN2/c53-32-33-29-36(31-37(30-33)45-26-11-12-28-54-45)38-20-13-24-43-47(38)39-19-7-8-22-41(39)52(43)42-23-9-10-27-46(42)58-48-40(21-14-25-44(48)52)51-56-49(34-15-3-1-4-16-34)55-50(57-51)35-17-5-2-6-18-35;1-44(2)45(3,4)53-47(52-44)37-27-16-25-35-39(37)31-21-11-12-23-33(31)46(35)34-24-13-14-28-38(34)51-40-32(22-15-26-36(40)46)43-49-41(29-17-7-5-8-18-29)48-42(50-43)30-19-9-6-10-20-30;13-11-6-9(8-14)5-10(7-11)12-3-1-2-4-15-12/h1-31H;5-28H,1-4H3;1-7H.
What are the key properties of 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile?
3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile has a molecular weight of 1690.58 g/mol, XLogP of 24.97, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-pyridin-2-ylbenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;3-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-5-pyridin-2-ylbenzonitrile is sourced from PubChem (CID 158272592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).