2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole

C41H46N2O — CID 168843066

IUPAC2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole
SMILES[2H]C(C)(C)c1cc(C([2H])(C)C)c(-n2ccnc2-c2cccc3c2oc2cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)ccc23)c(C([2H])(C)C)c1
InChIInChI=1S/C41H46N2O/c1-25(2)31-21-35(26(3)4)38(36(22-31)27(5)6)43-20-19-42-40(43)34-12-10-11-33-32-18-17-30(23-37(32)44-39(33)34)29-15-13-28(14-16-29)24-41(7,8)9/h10-23,25-27H,24H2,1-9H3/i24D2,25D,26D,27D
InChIKeyGTVOBEDQJNKEJH-ALTYWWJPSA-N
MW587.86 g/mol
LogP12.06
Rot. Bonds7

About 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole

2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole (PubChem CID 168843066) has the molecular formula C41H46N2O and a molecular weight of 587.86 g/mol. Its IUPAC name is 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole.

Molecular Properties

Compound Name2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole
PubChem CID168843066
Molecular FormulaC41H46N2O
Molecular Weight587.86 g/mol
Exact Mass587.39
IUPAC Name2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole
SMILES[2H]C(C)(C)c1cc(C([2H])(C)C)c(-n2ccnc2-c2cccc3c2oc2cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)ccc23)c(C([2H])(C)C)c1
InChIInChI=1S/C41H46N2O/c1-25(2)31-21-35(26(3)4)38(36(22-31)27(5)6)43-20-19-42-40(43)34-12-10-11-33-32-18-17-30(23-37(32)44-39(33)34)29-15-13-28(14-16-29)24-41(7,8)9/h10-23,25-27H,24H2,1-9H3/i24D2,25D,26D,27D
InChIKeyGTVOBEDQJNKEJH-ALTYWWJPSA-N
XLogP12.06
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.86
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-[7-(6-phenyldibenzofuran-2-yl)dibenzofuran-4-yl]imidazole
CID 164760359
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(17-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl)imidazole
CID 171051628
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(15-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazole
CID 171051613
1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 169299563
2-[7-(1,1-dideuterio-2,2-dimethylpropyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156659293
4-(2-deuteriopropan-2-yl)-2-[7-[4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]pyridine
CID 166573548
4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 166503077
3-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-3-yl]benzonitrile
CID 170546352
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 168843043
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-dibenzofuran-2-ylimidazole
CID 166564056

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole?
The IUPAC name of 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole (CID 168843066) is 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole.
What is the SMILES notation for 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole?
The canonical SMILES for 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole is [2H]C(C)(C)c1cc(C([2H])(C)C)c(-n2ccnc2-c2cccc3c2oc2cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)ccc23)c(C([2H])(C)C)c1.
What is the InChIKey of 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole?
The InChIKey is GTVOBEDQJNKEJH-ALTYWWJPSA-N. The full InChI is InChI=1S/C41H46N2O/c1-25(2)31-21-35(26(3)4)38(36(22-31)27(5)6)43-20-19-42-40(43)34-12-10-11-33-32-18-17-30(23-37(32)44-39(33)34)29-15-13-28(14-16-29)24-41(7,8)9/h10-23,25-27H,24H2,1-9H3/i24D2,25D,26D,27D.
What are the key properties of 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole?
2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole has a molecular weight of 587.86 g/mol, XLogP of 12.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]dibenzofuran-4-yl]-1-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]imidazole is sourced from PubChem (CID 168843066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).