bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine

C58H46Au2N2-2 — CID 164789691

IUPACbis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine
SMILES[Au].[Au].[C-]#Cc1ccc2c(c1)-c1ccccc1C2.[C-]#Cc1ccc2c(c1)-c1ccccc1C2.c1ccc(N(CCCCN(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28N2.2C15H9.2Au/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;2*1-2-11-7-8-13-10-12-5-3-4-6-14(12)15(13)9-11;;/h1-12,15-22H,13-14,23-24H2;2*3-9H,10H2;;/q;2*-1;;
InChIKeyXEUYEUDBAOWCOS-UHFFFAOYSA-N
MW1164.95 g/mol
LogP13.83
Rot. Bonds9

About bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine

bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine (PubChem CID 164789691) has the molecular formula C58H46Au2N2-2 and a molecular weight of 1164.95 g/mol. Its IUPAC name is bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine.

Molecular Properties

Compound Namebis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine
PubChem CID164789691
Molecular FormulaC58H46Au2N2-2
Molecular Weight1164.95 g/mol
Exact Mass1164.30
IUPAC Namebis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine
SMILES[Au].[Au].[C-]#Cc1ccc2c(c1)-c1ccccc1C2.[C-]#Cc1ccc2c(c1)-c1ccccc1C2.c1ccc(N(CCCCN(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28N2.2C15H9.2Au/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;2*1-2-11-7-8-13-10-12-5-3-4-6-14(12)15(13)9-11;;/h1-12,15-22H,13-14,23-24H2;2*3-9H,10H2;;/q;2*-1;;
InChIKeyXEUYEUDBAOWCOS-UHFFFAOYSA-N
XLogP13.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.95
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine
CID 164789513
diphenylphosphaniumylmethyl(diphenyl)phosphanium;2-ethynyl-9H-fluorene;3-ethynyl-9H-fluorene;bis(gold(1+))
CID 164789967
bis(3-ethynyl-9H-fluorene);bis(gold(1+));5-(pyrimidin-5-ylmethyl)pyrimidine
CID 164790015
2-dimethylphosphaniumylethyl(dimethyl)phosphanium;bis(2-ethynyl-9H-fluorene);bis(gold(1+))
CID 164790511
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
dimethylphosphaniumylmethyl(dimethyl)phosphanium;diphenylphosphaniumylmethyl-methyl-phenylphosphanium;2-ethynyl-9H-fluorene;tris(3-ethynyl-9H-fluorene);tetrakis(gold(1+))
CID 165052589
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
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
azane;hexakis(9H-fluorene)
CID 158472914
dicyclohexyl(4-dicyclohexylphosphaniumylbutyl)phosphanium;bis(2-ethynyl-9H-fluorene);bis(gold(1+))
CID 164790075
N,N-diphenyl-9H-fluoren-2-amine
CID 20734444
dicyclohexyl(2-dicyclohexylphosphaniumylethyl)phosphanium;bis(2-ethynyl-9H-fluorene);bis(gold(1+))
CID 164790311

Frequently Asked Questions

What is the IUPAC name of bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine?
The IUPAC name of bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine (CID 164789691) is bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine.
What is the SMILES notation for bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine?
The canonical SMILES for bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine is [Au].[Au].[C-]#Cc1ccc2c(c1)-c1ccccc1C2.[C-]#Cc1ccc2c(c1)-c1ccccc1C2.c1ccc(N(CCCCN(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine?
The InChIKey is XEUYEUDBAOWCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2.2C15H9.2Au/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;2*1-2-11-7-8-13-10-12-5-3-4-6-14(12)15(13)9-11;;/h1-12,15-22H,13-14,23-24H2;2*3-9H,10H2;;/q;2*-1;;.
What are the key properties of bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine?
bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine has a molecular weight of 1164.95 g/mol, XLogP of 13.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethynyl-9H-fluorene);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine is sourced from PubChem (CID 164789691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).