6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile

C43H36N2O — CID 176728815

IUPAC6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILES[2H]C(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)ccn2)c2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c12
InChIInChI=1S/C43H36N2O/c1-27(2)35-21-22-36(38-25-32(23-24-45-38)30-15-18-34(19-16-30)43(3,4)5)41-40(35)37-20-17-33(26-44)39(42(37)46-41)31-13-11-29(12-14-31)28-9-7-6-8-10-28/h6-25,27H,1-5H3/i27D
InChIKeyCIQFYOWJIKPWIZ-BPVCDHNKSA-N
MW597.78 g/mol
LogP11.94
Rot. Bonds5

About 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile

6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (PubChem CID 176728815) has the molecular formula C43H36N2O and a molecular weight of 597.78 g/mol. Its IUPAC name is 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
PubChem CID176728815
Molecular FormulaC43H36N2O
Molecular Weight597.78 g/mol
Exact Mass597.29
IUPAC Name6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILES[2H]C(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)ccn2)c2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c12
InChIInChI=1S/C43H36N2O/c1-27(2)35-21-22-36(38-25-32(23-24-45-38)30-15-18-34(19-16-30)43(3,4)5)41-40(35)37-20-17-33(26-44)39(42(37)46-41)31-13-11-29(12-14-31)28-9-7-6-8-10-28/h6-25,27H,1-5H3/i27D
InChIKeyCIQFYOWJIKPWIZ-BPVCDHNKSA-N
XLogP11.94
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 176728745
6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile
CID 176728689
2-[6-(4-tert-butylphenyl)dibenzofuran-4-yl]-4-phenylpyridine
CID 166574499
6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
CID 176756532
4-(4-tert-butylphenyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)pyridine
CID 166043906
4-(4-tert-butylphenyl)-2-(1,9-dimethyldibenzofuran-4-yl)pyridine
CID 171576718
4-carbazol-9-yl-9-propan-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 177287949
2,3-dimethylidene-7-(4-phenylphenyl)-1-benzofuran-6-carbonitrile
CID 174200069
4-phenanthren-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 169077042
8-(4-propan-2-ylphenyl)-4-pyridin-2-yldibenzofuran-1-carbonitrile
CID 170253105
6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 169301588
9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile
CID 177287870

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (CID 176728815) is 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is [2H]C(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)ccn2)c2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c12.
What is the InChIKey of 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The InChIKey is CIQFYOWJIKPWIZ-BPVCDHNKSA-N. The full InChI is InChI=1S/C43H36N2O/c1-27(2)35-21-22-36(38-25-32(23-24-45-38)30-15-18-34(19-16-30)43(3,4)5)41-40(35)37-20-17-33(26-44)39(42(37)46-41)31-13-11-29(12-14-31)28-9-7-6-8-10-28/h6-25,27H,1-5H3/i27D.
What are the key properties of 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile has a molecular weight of 597.78 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 176728815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).