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

C44H38N2O — CID 176728745

IUPAC9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ccnc(-c3ccc(C(C)(C)C)c4c3oc3c(-c5ccc(-c6ccccc6)cc5)c(C#N)ccc34)c2)cc1
InChIInChI=1S/C44H38N2O/c1-43(2,3)34-19-16-30(17-20-34)32-24-25-46-38(26-32)35-22-23-37(44(4,5)6)40-36-21-18-33(27-45)39(42(36)47-41(35)40)31-14-12-29(13-15-31)28-10-8-7-9-11-28/h7-26H,1-6H3
InChIKeyBIOOEHYVFFJTTM-UHFFFAOYSA-N
MW610.80 g/mol
LogP12.12
Rot. Bonds4

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

9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (PubChem CID 176728745) has the molecular formula C44H38N2O and a molecular weight of 610.80 g/mol. Its IUPAC name is 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
PubChem CID176728745
Molecular FormulaC44H38N2O
Molecular Weight610.80 g/mol
Exact Mass610.30
IUPAC Name9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ccnc(-c3ccc(C(C)(C)C)c4c3oc3c(-c5ccc(-c6ccccc6)cc5)c(C#N)ccc34)c2)cc1
InChIInChI=1S/C44H38N2O/c1-43(2,3)34-19-16-30(17-20-34)32-24-25-46-38(26-32)35-22-23-37(44(4,5)6)40-36-21-18-33(27-45)39(42(36)47-41(35)40)31-14-12-29(13-15-31)28-10-8-7-9-11-28/h7-26H,1-6H3
InChIKeyBIOOEHYVFFJTTM-UHFFFAOYSA-N
XLogP12.12
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 176728815
2-[6-(4-tert-butylphenyl)dibenzofuran-4-yl]-4-phenylpyridine
CID 166574499
9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile
CID 177287870
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
6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile
CID 176728689
2-(1-tert-butyl-7-phenyldibenzofuran-4-yl)-4-cyclohexylpyridine
CID 166574273
CID 174062519
CID 174062519
4-(4-tert-butylphenyl)-2-(1,9-dimethyldibenzofuran-4-yl)pyridine
CID 171576718
2,3-dimethylidene-7-(4-phenylphenyl)-1-benzofuran-6-carbonitrile
CID 174200069
4-phenanthren-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 169077042
2-(1-tert-butyl-6,8-diphenyldibenzofuran-4-yl)-4-cyclohexylpyridine
CID 171435652
4-(3-cyanophenyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 166043478

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (CID 176728745) is 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is CC(C)(C)c1ccc(-c2ccnc(-c3ccc(C(C)(C)C)c4c3oc3c(-c5ccc(-c6ccccc6)cc5)c(C#N)ccc34)c2)cc1.
What is the InChIKey of 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The InChIKey is BIOOEHYVFFJTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O/c1-43(2,3)34-19-16-30(17-20-34)32-24-25-46-38(26-32)35-22-23-37(44(4,5)6)40-36-21-18-33(27-45)39(42(36)47-41(35)40)31-14-12-29(13-15-31)28-10-8-7-9-11-28/h7-26H,1-6H3.
What are the key properties of 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile has a molecular weight of 610.80 g/mol, XLogP of 12.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 176728745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).