4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline

C88H135Br2N5O4S2 — CID 132582937

IUPAC4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(Br)s4)c4nn(CCCCCCCCCCCC)nc4c(-c4ccc(Br)s4)c3nc2-c2ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C88H135Br2N5O4S2/c1-6-11-16-21-26-31-36-41-46-51-64-95-93-87-81(77-60-62-79(89)100-77)85-86(82(88(87)94-95)78-61-63-80(90)101-78)92-84(72-57-59-74(97-66-53-48-43-38-33-28-23-18-13-8-3)76(70-72)99-68-55-50-45-40-35-30-25-20-15-10-5)83(91-85)71-56-58-73(96-65-52-47-42-37-32-27-22-17-12-7-2)75(69-71)98-67-54-49-44-39-34-29-24-19-14-9-4/h56-63,69-70H,6-55,64-68H2,1-5H3
InChIKeyWIPGNOIXROCKIT-UHFFFAOYSA-N
MW1551.02 g/mol
LogP30.81
Rot. Bonds63

About 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline

4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline (PubChem CID 132582937) has the molecular formula C88H135Br2N5O4S2 and a molecular weight of 1551.02 g/mol. Its IUPAC name is 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline
PubChem CID132582937
Molecular FormulaC88H135Br2N5O4S2
Molecular Weight1551.02 g/mol
Exact Mass1547.83
IUPAC Name4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(Br)s4)c4nn(CCCCCCCCCCCC)nc4c(-c4ccc(Br)s4)c3nc2-c2ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C88H135Br2N5O4S2/c1-6-11-16-21-26-31-36-41-46-51-64-95-93-87-81(77-60-62-79(89)100-77)85-86(82(88(87)94-95)78-61-63-80(90)101-78)92-84(72-57-59-74(97-66-53-48-43-38-33-28-23-18-13-8-3)76(70-72)99-68-55-50-45-40-35-30-25-20-15-10-5)83(91-85)71-56-58-73(96-65-52-47-42-37-32-27-22-17-12-7-2)75(69-71)98-67-54-49-44-39-34-29-24-19-14-9-4/h56-63,69-70H,6-55,64-68H2,1-5H3
InChIKeyWIPGNOIXROCKIT-UHFFFAOYSA-N
XLogP30.81
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds63
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.02
LogP ≤ 530.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 14937397
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CID 122366350
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 102198249
5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
CID 142727421
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole
CID 101116033
5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-[2,3-bis(3,4-dioctoxyphenyl)quinoxalin-6-yl]-5-[5-[2,3-bis(3,4-dioctoxyphenyl)quinoxalin-6-yl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 132849584

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline?
The IUPAC name of 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline (CID 132582937) is 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline.
What is the SMILES notation for 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline?
The canonical SMILES for 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline is CCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(Br)s4)c4nn(CCCCCCCCCCCC)nc4c(-c4ccc(Br)s4)c3nc2-c2ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline?
The InChIKey is WIPGNOIXROCKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H135Br2N5O4S2/c1-6-11-16-21-26-31-36-41-46-51-64-95-93-87-81(77-60-62-79(89)100-77)85-86(82(88(87)94-95)78-61-63-80(90)101-78)92-84(72-57-59-74(97-66-53-48-43-38-33-28-23-18-13-8-3)76(70-72)99-68-55-50-45-40-35-30-25-20-15-10-5)83(91-85)71-56-58-73(96-65-52-47-42-37-32-27-22-17-12-7-2)75(69-71)98-67-54-49-44-39-34-29-24-19-14-9-4/h56-63,69-70H,6-55,64-68H2,1-5H3.
What are the key properties of 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline?
4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline has a molecular weight of 1551.02 g/mol, XLogP of 30.81, 63 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline is sourced from PubChem (CID 132582937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).