bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine

C39H26Au2N4 — CID 164790015

IUPACbis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine
SMILES[Au+].[Au+].[C-]#Cc1ccc2c(c1)-c1ccccc1C2.[C-]#Cc1ccc2c(c1)-c1ccccc1C2.c1ncc(Cc2cncnc2)cn1
InChIInChI=1S/2C15H9.C9H8N4.2Au/c2*1-2-11-7-8-13-10-12-5-3-4-6-14(12)15(13)9-11;1(8-2-10-6-11-3-8)9-4-12-7-13-5-9;;/h2*3-9H,10H2;2-7H,1H2;;/q2*-1;;2*+1
InChIKeyCAYYKZADOVGJRQ-UHFFFAOYSA-N
MW944.60 g/mol
LogP7.24
Rot. Bonds2

About bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine

bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine (PubChem CID 164790015) has the molecular formula C39H26Au2N4 and a molecular weight of 944.60 g/mol. Its IUPAC name is bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine.

Molecular Properties

Compound Namebis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine
PubChem CID164790015
Molecular FormulaC39H26Au2N4
Molecular Weight944.60 g/mol
Exact Mass944.15
IUPAC Namebis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine
SMILES[Au+].[Au+].[C-]#Cc1ccc2c(c1)-c1ccccc1C2.[C-]#Cc1ccc2c(c1)-c1ccccc1C2.c1ncc(Cc2cncnc2)cn1
InChIInChI=1S/2C15H9.C9H8N4.2Au/c2*1-2-11-7-8-13-10-12-5-3-4-6-14(12)15(13)9-11;1(8-2-10-6-11-3-8)9-4-12-7-13-5-9;;/h2*3-9H,10H2;2-7H,1H2;;/q2*-1;;2*+1
InChIKeyCAYYKZADOVGJRQ-UHFFFAOYSA-N
XLogP7.24
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.60
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dimethylphosphaniumylethyl(dimethyl)phosphanium;bis(2-ethynyl-9H-fluorene);bis(gold(1+))
CID 164790511
diphenylphosphaniumylmethyl(diphenyl)phosphanium;2-ethynyl-9H-fluorene;3-ethynyl-9H-fluorene;bis(gold(1+))
CID 164789967
bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine
CID 164789691
bis(2-difluorophosphaniumylethyl(difluoro)phosphanium);tetrakis(2-ethynyl-9H-fluorene);bis(3-ethynyl-9H-fluorene);hexakis(gold(1+));methoxy-[2-[methoxy(methyl)phosphaniumyl]ethyl]-methylphosphanium
CID 165030548
dicyclohexyl(2-dicyclohexylphosphaniumylethyl)phosphanium;bis(2-ethynyl-9H-fluorene);bis(gold(1+))
CID 164790311
3-benzyl-9H-fluorene
CID 57310019
bis(difluorophosphaniumylmethyl(difluoro)phosphanium);tetrakis(2-ethynyl-9H-fluorene);bis(3-ethynyl-9H-fluorene);hexakis(gold(1+));methoxy-[[methoxy(methyl)phosphaniumyl]methyl]-methylphosphanium
CID 165016908
dicyclohexyl(4-dicyclohexylphosphaniumylbutyl)phosphanium;bis(2-ethynyl-9H-fluorene);bis(gold(1+))
CID 164790075
nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4(16),5,8,10,12,14,19,21(33),22,25,27,29,31-pentadecaene
CID 59863436
bis(2,7-bis(ethynyl)-9H-fluorene);bis(2-diphenylphosphaniumylethyl(diphenyl)phosphanium);tetrakis(gold(1+))
CID 164789840
dimethylphosphaniumylmethyl(dimethyl)phosphanium;diphenylphosphaniumylmethyl-methyl-phenylphosphanium;2-ethynyl-9H-fluorene;tris(3-ethynyl-9H-fluorene);tetrakis(gold(1+))
CID 165052589
2-diphenylphosphaniumylethyl(diphenyl)phosphanium;2-ethynyl-5,5-dimethylbenzo[b][1]benzosilole;2-ethynyl-9H-fluorene;bis(gold(1+))
CID 164790381

Frequently Asked Questions

What is the IUPAC name of bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine?
The IUPAC name of bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine (CID 164790015) is bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine.
What is the SMILES notation for bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine?
The canonical SMILES for bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine is [Au+].[Au+].[C-]#Cc1ccc2c(c1)-c1ccccc1C2.[C-]#Cc1ccc2c(c1)-c1ccccc1C2.c1ncc(Cc2cncnc2)cn1.
What is the InChIKey of bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine?
The InChIKey is CAYYKZADOVGJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9.C9H8N4.2Au/c2*1-2-11-7-8-13-10-12-5-3-4-6-14(12)15(13)9-11;1(8-2-10-6-11-3-8)9-4-12-7-13-5-9;;/h2*3-9H,10H2;2-7H,1H2;;/q2*-1;;2*+1.
What are the key properties of bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine?
bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine has a molecular weight of 944.60 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine is sourced from PubChem (CID 164790015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).