1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole

C40H20F6Si — CID 25194399

IUPAC1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole
SMILESFc1c(F)c2c(c(F)c1C#Cc1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1c(F)c(C#Cc3ccccc3)c(F)c(F)c1-2
InChIInChI=1S/C40H20F6Si/c41-33-29(23-21-25-13-5-1-6-14-25)35(43)39-31(37(33)45)32-38(46)34(42)30(24-22-26-15-7-2-8-16-26)36(44)40(32)47(39,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H
InChIKeyJJSLQGJLIOQKQL-UHFFFAOYSA-N
MW642.67 g/mol
LogP6.68
Rot. Bonds2

About 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole

1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole (PubChem CID 25194399) has the molecular formula C40H20F6Si and a molecular weight of 642.67 g/mol. Its IUPAC name is 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole.

Molecular Properties

Compound Name1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole
PubChem CID25194399
Molecular FormulaC40H20F6Si
Molecular Weight642.67 g/mol
Exact Mass642.12
IUPAC Name1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole
SMILESFc1c(F)c2c(c(F)c1C#Cc1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1c(F)c(C#Cc3ccccc3)c(F)c(F)c1-2
InChIInChI=1S/C40H20F6Si/c41-33-29(23-21-25-13-5-1-6-14-25)35(43)39-31(37(33)45)32-38(46)34(42)30(24-22-26-15-7-2-8-16-26)36(44)40(32)47(39,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H
InChIKeyJJSLQGJLIOQKQL-UHFFFAOYSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842
1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
CID 102591914
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene
CID 139058258
2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene
CID 139252905
4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium
CID 101335846
trimethyl-[2-[2,3,5,6-tetrafluoro-4-(2-phenylethynyl)phenyl]-3,4-bis(trimethylsilyl)-1-tricyclo[1.1.0.02,4]butanyl]silane
CID 101470711
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol
CID 86042724

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole?
The IUPAC name of 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole (CID 25194399) is 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole.
What is the SMILES notation for 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole?
The canonical SMILES for 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole is Fc1c(F)c2c(c(F)c1C#Cc1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1c(F)c(C#Cc3ccccc3)c(F)c(F)c1-2.
What is the InChIKey of 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole?
The InChIKey is JJSLQGJLIOQKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F6Si/c41-33-29(23-21-25-13-5-1-6-14-25)35(43)39-31(37(33)45)32-38(46)34(42)30(24-22-26-15-7-2-8-16-26)36(44)40(32)47(39,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H.
What are the key properties of 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole?
1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole has a molecular weight of 642.67 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole is sourced from PubChem (CID 25194399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).