2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)

C34H39Au2NP2S+2 — CID 156628173

IUPAC2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)
SMILESC[PH+](C)C.C[PH+](C)C.[Au+].[Au+].[C-]#Cc1ccc2c(c1)C(CC)(CC)c1cc(-c3nc4ccc(C#[C-])cc4s3)ccc1-2
InChIInChI=1S/C28H19NS.2C3H9P.2Au/c1-5-18-9-12-21-22-13-11-20(17-24(22)28(7-3,8-4)23(21)15-18)27-29-25-14-10-19(6-2)16-26(25)30-27;2*1-4(2)3;;/h9-17H,7-8H2,3-4H3;2*1-3H3;;/q-2;;;2*+1/p+2
InChIKeyNGQFHOZEICUCRV-UHFFFAOYSA-P
MW949.64 g/mol
LogP9.10
Rot. Bonds3

About 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)

2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium) (PubChem CID 156628173) has the molecular formula C34H39Au2NP2S+2 and a molecular weight of 949.64 g/mol. Its IUPAC name is 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium).

Molecular Properties

Compound Name2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)
PubChem CID156628173
Molecular FormulaC34H39Au2NP2S+2
Molecular Weight949.64 g/mol
Exact Mass949.16
IUPAC Name2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)
SMILESC[PH+](C)C.C[PH+](C)C.[Au+].[Au+].[C-]#Cc1ccc2c(c1)C(CC)(CC)c1cc(-c3nc4ccc(C#[C-])cc4s3)ccc1-2
InChIInChI=1S/C28H19NS.2C3H9P.2Au/c1-5-18-9-12-21-22-13-11-20(17-24(22)28(7-3,8-4)23(21)15-18)27-29-25-14-10-19(6-2)16-26(25)30-27;2*1-4(2)3;;/h9-17H,7-8H2,3-4H3;2*1-3H3;;/q-2;;;2*+1/p+2
InChIKeyNGQFHOZEICUCRV-UHFFFAOYSA-P
XLogP9.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.64
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-amine
CID 18368918
2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane
CID 172770583
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);chlorogold;2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;gold
CID 162285775
2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole
CID 135336264
3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine
CID 143584898
2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene
CID 160945597
7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine
CID 140935185
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 167017044
2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
CID 147671803
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
CID 101358200

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)?
The IUPAC name of 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium) (CID 156628173) is 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium).
What is the SMILES notation for 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)?
The canonical SMILES for 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium) is C[PH+](C)C.C[PH+](C)C.[Au+].[Au+].[C-]#Cc1ccc2c(c1)C(CC)(CC)c1cc(-c3nc4ccc(C#[C-])cc4s3)ccc1-2.
What is the InChIKey of 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)?
The InChIKey is NGQFHOZEICUCRV-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H19NS.2C3H9P.2Au/c1-5-18-9-12-21-22-13-11-20(17-24(22)28(7-3,8-4)23(21)15-18)27-29-25-14-10-19(6-2)16-26(25)30-27;2*1-4(2)3;;/h9-17H,7-8H2,3-4H3;2*1-3H3;;/q-2;;;2*+1/p+2.
What are the key properties of 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)?
2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium) has a molecular weight of 949.64 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium) is sourced from PubChem (CID 156628173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).