4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C150H220B2Br2F4N6O4S4 — CID 157252343

IUPAC4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(C)nc45)s3)cc21.Cn1nc2c(-c3ccc(Br)s3)c(F)c(F)c(-c3ccc(Br)s3)c2n1
InChIInChI=1S/C70H101F2N3S2.C65H112B2O4.C15H7Br2F2N3S2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-50-70(51-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)59-52-54(3)42-45-57(59)58-46-44-56(53-60(58)70)61-48-49-63(77-61)65-67(72)66(71)64(62-47-43-55(4)76-62)68-69(65)74-75(5)73-68;1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-65(52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)59-53-55(66-68-61(3,4)62(5,6)69-66)47-49-57(59)58-50-48-56(54-60(58)65)67-70-63(7,8)64(9,10)71-67;1-22-20-14-10(6-2-4-8(16)23-6)12(18)13(19)11(15(14)21-22)7-3-5-9(17)24-7/h42-49,52-53H,6-41,50-51H2,1-5H3;47-50,53-54H,11-46,51-52H2,1-10H3;2-5H,1H3
InChIKeyAWMHRTPPGZKWIK-UHFFFAOYSA-N
MW2557.14 g/mol
LogP49.76
Rot. Bonds83

About 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157252343) has the molecular formula C150H220B2Br2F4N6O4S4 and a molecular weight of 2557.14 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157252343
Molecular FormulaC150H220B2Br2F4N6O4S4
Molecular Weight2557.14 g/mol
Exact Mass2553.46
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(C)nc45)s3)cc21.Cn1nc2c(-c3ccc(Br)s3)c(F)c(F)c(-c3ccc(Br)s3)c2n1
InChIInChI=1S/C70H101F2N3S2.C65H112B2O4.C15H7Br2F2N3S2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-50-70(51-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)59-52-54(3)42-45-57(59)58-46-44-56(53-60(58)70)61-48-49-63(77-61)65-67(72)66(71)64(62-47-43-55(4)76-62)68-69(65)74-75(5)73-68;1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-65(52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)59-53-55(66-68-61(3,4)62(5,6)69-66)47-49-57(59)58-50-48-56(54-60(58)65)67-70-63(7,8)64(9,10)71-67;1-22-20-14-10(6-2-4-8(16)23-6)12(18)13(19)11(15(14)21-22)7-3-5-9(17)24-7/h42-49,52-53H,6-41,50-51H2,1-5H3;47-50,53-54H,11-46,51-52H2,1-10H3;2-5H,1H3
InChIKeyAWMHRTPPGZKWIK-UHFFFAOYSA-N
XLogP49.76
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds83
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002557.14
LogP ≤ 549.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole
CID 90211069
6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500549
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
2,5-dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 157295601
1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160812162
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
6,7-dichloro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline;6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline
CID 161162193
2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 177385648
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
CID 58500668

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157252343) is 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(C)nc45)s3)cc21.Cn1nc2c(-c3ccc(Br)s3)c(F)c(F)c(-c3ccc(Br)s3)c2n1.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AWMHRTPPGZKWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H101F2N3S2.C65H112B2O4.C15H7Br2F2N3S2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-50-70(51-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)59-52-54(3)42-45-57(59)58-46-44-56(53-60(58)70)61-48-49-63(77-61)65-67(72)66(71)64(62-47-43-55(4)76-62)68-69(65)74-75(5)73-68;1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-65(52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)59-53-55(66-68-61(3,4)62(5,6)69-66)47-49-57(59)58-50-48-56(54-60(58)65)67-70-63(7,8)64(9,10)71-67;1-22-20-14-10(6-2-4-8(16)23-6)12(18)13(19)11(15(14)21-22)7-3-5-9(17)24-7/h42-49,52-53H,6-41,50-51H2,1-5H3;47-50,53-54H,11-46,51-52H2,1-10H3;2-5H,1H3.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 2557.14 g/mol, XLogP of 49.76, 83 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157252343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).