10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile

C96H66BBrN6O4 — CID 158003393

IUPAC10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1-c1ccc(C2(c3ccccc3)c3ccccc3C(=O)c3ccccc32)cc1.O=C1c2ccccc2C(c2ccccc2)(c2ccc(Br)cc2)c2ccccc21.[C-]#[N+]c1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C45H27N3O.C26H17BrO.C25H22BN3O2/c46-28-37-41(38(29-47)43(32-16-6-2-7-17-32)48-42(37)31-14-4-1-5-15-31)30-24-26-34(27-25-30)45(33-18-8-3-9-19-33)39-22-12-10-20-35(39)44(49)36-21-11-13-23-40(36)45;27-20-16-14-19(15-17-20)26(18-8-2-1-3-9-18)23-12-6-4-10-21(23)25(28)22-11-5-7-13-24(22)26;1-24(2)25(3,4)31-26(30-24)20-19(16-27)21(17-12-8-6-9-13-17)29-22(23(20)28-5)18-14-10-7-11-15-18/h1-27H;1-17H;6-15H,1-4H3
InChIKeyFDZPWMLQWVGZOV-UHFFFAOYSA-N
MW1458.34 g/mol
LogP21.27
Rot. Bonds10

About 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile

10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile (PubChem CID 158003393) has the molecular formula C96H66BBrN6O4 and a molecular weight of 1458.34 g/mol. Its IUPAC name is 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile
PubChem CID158003393
Molecular FormulaC96H66BBrN6O4
Molecular Weight1458.34 g/mol
Exact Mass1456.44
IUPAC Name10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1-c1ccc(C2(c3ccccc3)c3ccccc3C(=O)c3ccccc32)cc1.O=C1c2ccccc2C(c2ccccc2)(c2ccc(Br)cc2)c2ccccc21.[C-]#[N+]c1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C45H27N3O.C26H17BrO.C25H22BN3O2/c46-28-37-41(38(29-47)43(32-16-6-2-7-17-32)48-42(37)31-14-4-1-5-15-31)30-24-26-34(27-25-30)45(33-18-8-3-9-19-33)39-22-12-10-20-35(39)44(49)36-21-11-13-23-40(36)45;27-20-16-14-19(15-17-20)26(18-8-2-1-3-9-18)23-12-6-4-10-21(23)25(28)22-11-5-7-13-24(22)26;1-24(2)25(3,4)31-26(30-24)20-19(16-27)21(17-12-8-6-9-13-17)29-22(23(20)28-5)18-14-10-7-11-15-18/h1-27H;1-17H;6-15H,1-4H3
InChIKeyFDZPWMLQWVGZOV-UHFFFAOYSA-N
XLogP21.27
TPSA154.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001458.34
LogP ≤ 521.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile?
The IUPAC name of 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile (CID 158003393) is 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile is N#Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1-c1ccc(C2(c3ccccc3)c3ccccc3C(=O)c3ccccc32)cc1.O=C1c2ccccc2C(c2ccccc2)(c2ccc(Br)cc2)c2ccccc21.[C-]#[N+]c1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile?
The InChIKey is FDZPWMLQWVGZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O.C26H17BrO.C25H22BN3O2/c46-28-37-41(38(29-47)43(32-16-6-2-7-17-32)48-42(37)31-14-4-1-5-15-31)30-24-26-34(27-25-30)45(33-18-8-3-9-19-33)39-22-12-10-20-35(39)44(49)36-21-11-13-23-40(36)45;27-20-16-14-19(15-17-20)26(18-8-2-1-3-9-18)23-12-6-4-10-21(23)25(28)22-11-5-7-13-24(22)26;1-24(2)25(3,4)31-26(30-24)20-19(16-27)21(17-12-8-6-9-13-17)29-22(23(20)28-5)18-14-10-7-11-15-18/h1-27H;1-17H;6-15H,1-4H3.
What are the key properties of 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile?
10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile has a molecular weight of 1458.34 g/mol, XLogP of 21.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-10-phenylanthracen-9-one;5-isocyano-2,6-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4-[4-(10-oxo-9-phenylanthracen-9-yl)phenyl]-2,6-diphenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 158003393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).