5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline

C164H212B2Br2N2O6S4 — CID 160955666

IUPAC5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
SMILESCCCCC(CC)COc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.CCCCCCCCCCCCc1cc(-c2ccccc2)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(N(c5ccc(OCC(CC)CCCC)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3CCCCCCCCCCCC)cc2)cc1.CCCCCCCCCCCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(Br)cc3CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C82H99NOS2.C44H60Br2S2.C38H53B2NO5/c1-5-9-12-14-16-18-20-22-24-28-39-73-61-79(69-37-32-27-33-38-69)85-81(73)71-45-41-66(42-46-71)67-43-47-72(48-44-67)82-74(40-29-25-23-21-19-17-15-13-10-6-2)62-80(86-82)70-51-55-76(56-52-70)83(75-53-49-68(50-54-75)65-35-30-26-31-36-65)77-57-59-78(60-58-77)84-63-64(8-4)34-11-7-3;1-3-5-7-9-11-13-15-17-19-21-23-39-33-41(45)47-43(39)37-29-25-35(26-30-37)36-27-31-38(32-28-36)44-40(34-42(46)48-44)24-22-20-18-16-14-12-10-8-6-4-2;1-11-13-14-28(12-2)27-42-34-25-23-33(24-26-34)41(31-19-15-29(16-20-31)39-43-35(3,4)36(5,6)44-39)32-21-17-30(18-22-32)40-45-37(7,8)38(9,10)46-40/h26-27,30-33,35-38,41-62,64H,5-25,28-29,34,39-40,63H2,1-4H3;25-34H,3-24H2,1-2H3;15-26,28H,11-14,27H2,1-10H3
InChIKeySWISRROPBGUARD-UHFFFAOYSA-N
MW2617.21 g/mol
LogP52.42
Rot. Bonds75

About 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline

5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (PubChem CID 160955666) has the molecular formula C164H212B2Br2N2O6S4 and a molecular weight of 2617.21 g/mol. Its IUPAC name is 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
PubChem CID160955666
Molecular FormulaC164H212B2Br2N2O6S4
Molecular Weight2617.21 g/mol
Exact Mass2613.38
IUPAC Name5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
SMILESCCCCC(CC)COc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.CCCCCCCCCCCCc1cc(-c2ccccc2)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(N(c5ccc(OCC(CC)CCCC)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3CCCCCCCCCCCC)cc2)cc1.CCCCCCCCCCCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(Br)cc3CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C82H99NOS2.C44H60Br2S2.C38H53B2NO5/c1-5-9-12-14-16-18-20-22-24-28-39-73-61-79(69-37-32-27-33-38-69)85-81(73)71-45-41-66(42-46-71)67-43-47-72(48-44-67)82-74(40-29-25-23-21-19-17-15-13-10-6-2)62-80(86-82)70-51-55-76(56-52-70)83(75-53-49-68(50-54-75)65-35-30-26-31-36-65)77-57-59-78(60-58-77)84-63-64(8-4)34-11-7-3;1-3-5-7-9-11-13-15-17-19-21-23-39-33-41(45)47-43(39)37-29-25-35(26-30-37)36-27-31-38(32-28-36)44-40(34-42(46)48-44)24-22-20-18-16-14-12-10-8-6-4-2;1-11-13-14-28(12-2)27-42-34-25-23-33(24-26-34)41(31-19-15-29(16-20-31)39-43-35(3,4)36(5,6)44-39)32-21-17-30(18-22-32)40-45-37(7,8)38(9,10)46-40/h26-27,30-33,35-38,41-62,64H,5-25,28-29,34,39-40,63H2,1-4H3;25-34H,3-24H2,1-2H3;15-26,28H,11-14,27H2,1-10H3
InChIKeySWISRROPBGUARD-UHFFFAOYSA-N
XLogP52.42
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds75
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002617.21
LogP ≤ 552.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline with MolForge

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Related Compounds

N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline
CID 58825940
3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide
CID 153472762
5-bromo-3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;3-dodecyl-5-[4-[4-dodecyl-5-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;methane;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;vanadium
CID 159751077
N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 58232982
CID 158832066
CID 158832066
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 90305757
4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane
CID 161127985
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
N,N-bis(4-phenylphenyl)-3-[3-phenyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,N-bis(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1,3-dibromo-5-phenylbenzene
CID 159713741

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The IUPAC name of 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (CID 160955666) is 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.
What is the SMILES notation for 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The canonical SMILES for 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is CCCCC(CC)COc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.CCCCCCCCCCCCc1cc(-c2ccccc2)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(N(c5ccc(OCC(CC)CCCC)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3CCCCCCCCCCCC)cc2)cc1.CCCCCCCCCCCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(Br)cc3CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The InChIKey is SWISRROPBGUARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H99NOS2.C44H60Br2S2.C38H53B2NO5/c1-5-9-12-14-16-18-20-22-24-28-39-73-61-79(69-37-32-27-33-38-69)85-81(73)71-45-41-66(42-46-71)67-43-47-72(48-44-67)82-74(40-29-25-23-21-19-17-15-13-10-6-2)62-80(86-82)70-51-55-76(56-52-70)83(75-53-49-68(50-54-75)65-35-30-26-31-36-65)77-57-59-78(60-58-77)84-63-64(8-4)34-11-7-3;1-3-5-7-9-11-13-15-17-19-21-23-39-33-41(45)47-43(39)37-29-25-35(26-30-37)36-27-31-38(32-28-36)44-40(34-42(46)48-44)24-22-20-18-16-14-12-10-8-6-4-2;1-11-13-14-28(12-2)27-42-34-25-23-33(24-26-34)41(31-19-15-29(16-20-31)39-43-35(3,4)36(5,6)44-39)32-21-17-30(18-22-32)40-45-37(7,8)38(9,10)46-40/h26-27,30-33,35-38,41-62,64H,5-25,28-29,34,39-40,63H2,1-4H3;25-34H,3-24H2,1-2H3;15-26,28H,11-14,27H2,1-10H3.
What are the key properties of 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline has a molecular weight of 2617.21 g/mol, XLogP of 52.42, 75 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is sourced from PubChem (CID 160955666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).