4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)

C49H27N5OSU — CID 163658090

IUPAC4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)
SMILES[U+2].[c-]1ccccc1-c1[c-]ccc(-c2nc(-c3cccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c34)c3sc4ccccc4c3n2)c1
InChIInChI=1S/C49H27N5OS.U/c1-4-15-30(16-5-1)33-21-12-22-34(29-33)48-50-43-35-23-10-11-28-40(35)56-45(43)44(51-48)36-24-13-26-38-41(36)42-37(25-14-27-39(42)55-38)49-53-46(31-17-6-2-7-18-31)52-47(54-49)32-19-8-3-9-20-32;/h1-15,17-20,22-29H;/q-2;+2
InChIKeyVQUALVRLKFVJIV-UHFFFAOYSA-N
MW971.89 g/mol
LogP12.53
Rot. Bonds6

About 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)

4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+) (PubChem CID 163658090) has the molecular formula C49H27N5OSU and a molecular weight of 971.89 g/mol. Its IUPAC name is 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+).

Molecular Properties

Compound Name4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)
PubChem CID163658090
Molecular FormulaC49H27N5OSU
Molecular Weight971.89 g/mol
Exact Mass971.24
IUPAC Name4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)
SMILES[U+2].[c-]1ccccc1-c1[c-]ccc(-c2nc(-c3cccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c34)c3sc4ccccc4c3n2)c1
InChIInChI=1S/C49H27N5OS.U/c1-4-15-30(16-5-1)33-21-12-22-34(29-33)48-50-43-35-23-10-11-28-40(35)56-45(43)44(51-48)36-24-13-26-38-41(36)42-37(25-14-27-39(42)55-38)49-53-46(31-17-6-2-7-18-31)52-47(54-49)32-19-8-3-9-20-32;/h1-15,17-20,22-29H;/q-2;+2
InChIKeyVQUALVRLKFVJIV-UHFFFAOYSA-N
XLogP12.53
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.89
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)?
The IUPAC name of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+) (CID 163658090) is 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+).
What is the SMILES notation for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)?
The canonical SMILES for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+) is [U+2].[c-]1ccccc1-c1[c-]ccc(-c2nc(-c3cccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c34)c3sc4ccccc4c3n2)c1.
What is the InChIKey of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)?
The InChIKey is VQUALVRLKFVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5OS.U/c1-4-15-30(16-5-1)33-21-12-22-34(29-33)48-50-43-35-23-10-11-28-40(35)56-45(43)44(51-48)36-24-13-26-38-41(36)42-37(25-14-27-39(42)55-38)49-53-46(31-17-6-2-7-18-31)52-47(54-49)32-19-8-3-9-20-32;/h1-15,17-20,22-29H;/q-2;+2.
What are the key properties of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+)?
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+) has a molecular weight of 971.89 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-(3-phenylbenzene-4-id-1-yl)-[1]benzothiolo[3,2-d]pyrimidine;uranium(2+) is sourced from PubChem (CID 163658090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).