2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene

C36H17Br2F11S2 — CID 45277317

IUPAC2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene
SMILESCCCCCCc1ccc(-c2ccc(C#Cc3c(F)c(F)c(C#Cc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5Br)c(Br)c4F)c(F)c3F)s2)s1
InChIInChI=1S/C36H17Br2F11S2/c1-2-3-4-5-6-15-8-13-20(50-15)21-14-9-16(51-21)7-10-18-27(40)29(42)19(30(43)28(18)41)12-11-17-26(39)24(37)22(32(45)31(17)44)23-25(38)34(47)36(49)35(48)33(23)46/h8-9,13-14H,2-6H2,1H3
InChIKeyALUBOTRDUDODLX-UHFFFAOYSA-N
MW882.45 g/mol
LogP13.12
Rot. Bonds7

About 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene

2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene (PubChem CID 45277317) has the molecular formula C36H17Br2F11S2 and a molecular weight of 882.45 g/mol. Its IUPAC name is 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene
PubChem CID45277317
Molecular FormulaC36H17Br2F11S2
Molecular Weight882.45 g/mol
Exact Mass879.90
IUPAC Name2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene
SMILESCCCCCCc1ccc(-c2ccc(C#Cc3c(F)c(F)c(C#Cc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5Br)c(Br)c4F)c(F)c3F)s2)s1
InChIInChI=1S/C36H17Br2F11S2/c1-2-3-4-5-6-15-8-13-20(50-15)21-14-9-16(51-21)7-10-18-27(40)29(42)19(30(43)28(18)41)12-11-17-26(39)24(37)22(32(45)31(17)44)23-25(38)34(47)36(49)35(48)33(23)46/h8-9,13-14H,2-6H2,1H3
InChIKeyALUBOTRDUDODLX-UHFFFAOYSA-N
XLogP13.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.45
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 101379220
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 58825507
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-bromo-3-(5-dodecylthiophen-2-yl)thiophene
CID 69300952
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
CID 90074433
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
CID 58131913

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene?
The IUPAC name of 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene (CID 45277317) is 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene?
The canonical SMILES for 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene is CCCCCCc1ccc(-c2ccc(C#Cc3c(F)c(F)c(C#Cc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5Br)c(Br)c4F)c(F)c3F)s2)s1.
What is the InChIKey of 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene?
The InChIKey is ALUBOTRDUDODLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17Br2F11S2/c1-2-3-4-5-6-15-8-13-20(50-15)21-14-9-16(51-21)7-10-18-27(40)29(42)19(30(43)28(18)41)12-11-17-26(39)24(37)22(32(45)31(17)44)23-25(38)34(47)36(49)35(48)33(23)46/h8-9,13-14H,2-6H2,1H3.
What are the key properties of 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene?
2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene has a molecular weight of 882.45 g/mol, XLogP of 13.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene is sourced from PubChem (CID 45277317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).