2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile

C60H46N6O — CID 165149197

IUPAC2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C)ccn3)ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4C#N)cc(CCc4ccc(-c5ccccn5)cc4[N+]#[C-])c3)c12
InChIInChI=1S/C60H46N6O/c1-38(2)44-27-30-65-57(35-44)52-26-25-51(58-53-24-15-39(3)66-60(53)67-59(52)58)50-12-6-5-11-49(50)47-32-40(16-18-42-20-22-45(34-48(42)37-61)54-13-7-9-28-63-54)31-41(33-47)17-19-43-21-23-46(36-56(43)62-4)55-14-8-10-29-64-55/h5-15,20-36,38H,16-19H2,1-3H3/i3D3,38D
InChIKeyDJXBFHGDMUGZAN-ZGAIHLMZSA-N
MW871.09 g/mol
LogP14.93
Rot. Bonds13

About 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile

2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile (PubChem CID 165149197) has the molecular formula C60H46N6O and a molecular weight of 871.09 g/mol. Its IUPAC name is 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile.

Molecular Properties

Compound Name2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
PubChem CID165149197
Molecular FormulaC60H46N6O
Molecular Weight871.09 g/mol
Exact Mass870.40
IUPAC Name2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C)ccn3)ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4C#N)cc(CCc4ccc(-c5ccccn5)cc4[N+]#[C-])c3)c12
InChIInChI=1S/C60H46N6O/c1-38(2)44-27-30-65-57(35-44)52-26-25-51(58-53-24-15-39(3)66-60(53)67-59(52)58)50-12-6-5-11-49(50)47-32-40(16-18-42-20-22-45(34-48(42)37-61)54-13-7-9-28-63-54)31-41(33-47)17-19-43-21-23-46(36-56(43)62-4)55-14-8-10-29-64-55/h5-15,20-36,38H,16-19H2,1-3H3/i3D3,38D
InChIKeyDJXBFHGDMUGZAN-ZGAIHLMZSA-N
XLogP14.93
TPSA92.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile with MolForge

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Related Compounds

5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 165149001
2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
CID 165149669
5-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 153448932
5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
CID 165149672
8-pyridin-2-yl-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 122419767
2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile
CID 169297711
2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile
CID 153458243
4-(2-deuteriopropan-2-yl)-2-(1-phenyldibenzofuran-4-yl)pyridine
CID 166575304
5-methyl-2-phenyl-8-(4-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 155610853
8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
CID 164776362
2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-bromophenyl]pyridine
CID 165148641
9-(2-methylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
CID 170253714

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile?
The IUPAC name of 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile (CID 165149197) is 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile.
What is the SMILES notation for 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile?
The canonical SMILES for 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C)ccn3)ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4C#N)cc(CCc4ccc(-c5ccccn5)cc4[N+]#[C-])c3)c12.
What is the InChIKey of 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile?
The InChIKey is DJXBFHGDMUGZAN-ZGAIHLMZSA-N. The full InChI is InChI=1S/C60H46N6O/c1-38(2)44-27-30-65-57(35-44)52-26-25-51(58-53-24-15-39(3)66-60(53)67-59(52)58)50-12-6-5-11-49(50)47-32-40(16-18-42-20-22-45(34-48(42)37-61)54-13-7-9-28-63-54)31-41(33-47)17-19-43-21-23-46(36-56(43)62-4)55-14-8-10-29-64-55/h5-15,20-36,38H,16-19H2,1-3H3/i3D3,38D.
What are the key properties of 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile?
2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile has a molecular weight of 871.09 g/mol, XLogP of 14.93, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile is sourced from PubChem (CID 165149197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).