bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane

C62H49Br2F6NP2S — CID 58738343

IUPACbromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane
SMILESCc1sc2cc(CP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2c1C1=C(c2c(C)n(C)c3cc(CP(Br)(c4ccccc4)(c4ccccc4)c4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C62H49Br2F6NP2S/c1-42-56(52-36-34-44(38-54(52)71(42)3)40-72(63,46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)58-59(61(67,68)62(69,70)60(58,65)66)57-43(2)74-55-39-45(35-37-53(55)57)41-73(64,49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51/h4-39H,40-41H2,1-3H3
InChIKeyYZQPLLUIXPIUCG-UHFFFAOYSA-N
MW1175.89 g/mol
LogP16.52
Rot. Bonds12

About bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane

bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane (PubChem CID 58738343) has the molecular formula C62H49Br2F6NP2S and a molecular weight of 1175.89 g/mol. Its IUPAC name is bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Namebromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane
PubChem CID58738343
Molecular FormulaC62H49Br2F6NP2S
Molecular Weight1175.89 g/mol
Exact Mass1173.13
IUPAC Namebromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane
SMILESCc1sc2cc(CP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2c1C1=C(c2c(C)n(C)c3cc(CP(Br)(c4ccccc4)(c4ccccc4)c4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C62H49Br2F6NP2S/c1-42-56(52-36-34-44(38-54(52)71(42)3)40-72(63,46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)58-59(61(67,68)62(69,70)60(58,65)66)57-43(2)74-55-39-45(35-37-53(55)57)41-73(64,49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51/h4-39H,40-41H2,1-3H3
InChIKeyYZQPLLUIXPIUCG-UHFFFAOYSA-N
XLogP16.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.89
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane with MolForge

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Related Compounds

2,8-Bis(9H-carbazol-9-yl)dibenzothiophene
CID 59348313
1,2-Dimethyl-3-[2-(2-methyl-5-phenyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-1H-indole
CID 102496349
(e)-9-(2-(5-(4-(Trifluoromethyl)phenyl)thiophen-2-yl)vinyl)-9h-carbazole
CID 168431990
3-[3,3,4,4,5,5-Hexafluoro-2-(1,2-dimethyl-1H-indole-3-yl)-1-cyclopentenyl]-2-methyl-1-benzothiophene
CID 12172793
2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
CID 23593277
6-Ethenyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindole
CID 59080059
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline
CID 66585231
N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-2-amine
CID 68230341
9-(8-Carbazol-9-yldibenzothiophen-2-yl)-1-fluorocarbazole
CID 68267061
3-Dibenzothiophen-4-yl-9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 87156532
19-[7-(2,3,4,5,6-Pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414568
9-Heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
CID 88981097

Frequently Asked Questions

What is the IUPAC name of bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane?
The IUPAC name of bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane (CID 58738343) is bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane.
What is the SMILES notation for bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane?
The canonical SMILES for bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane is Cc1sc2cc(CP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2c1C1=C(c2c(C)n(C)c3cc(CP(Br)(c4ccccc4)(c4ccccc4)c4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane?
The InChIKey is YZQPLLUIXPIUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49Br2F6NP2S/c1-42-56(52-36-34-44(38-54(52)71(42)3)40-72(63,46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)58-59(61(67,68)62(69,70)60(58,65)66)57-43(2)74-55-39-45(35-37-53(55)57)41-73(64,49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51/h4-39H,40-41H2,1-3H3.
What are the key properties of bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane?
bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane has a molecular weight of 1175.89 g/mol, XLogP of 16.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[[3-[2-[6-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-λ5-phosphane is sourced from PubChem (CID 58738343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).