7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide

C114H80Br4N14O11S6 — CID 158862421

IUPAC7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
SMILESBrc1csc(-c2c(-c3ccncc3)nc(-c3ccc(Br)s3)c3nonc23)c1.O=C(CCCCCBr)ON1C(=O)CCC1=O.O=C(CCCCC[n+]1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)s3)c3nonc3c2-c2cc(-c3cccc4ccccc34)cs2)cc1)ON1C(=O)CCC1=O.[Br-].c1ccc2c(-c3csc(-c4c(-c5ccncc5)nc(-c5ccc(-c6cccc7ccccc67)s5)c5nonc45)c3)cccc2c1
InChIInChI=1S/C48H36N5O5S2.C38H22N4OS2.C18H8Br2N4OS2.C10H14BrNO4.BrH/c54-41-21-22-42(55)53(41)57-43(56)18-2-1-7-25-52-26-23-32(24-27-52)45-44(40-28-33(29-59-40)36-16-8-12-30-10-3-5-14-34(30)36)47-48(51-58-50-47)46(49-45)39-20-19-38(60-39)37-17-9-13-31-11-4-6-15-35(31)37;1-3-11-27-23(7-1)9-5-13-29(27)26-21-33(44-22-26)34-35(25-17-19-39-20-18-25)40-36(38-37(34)41-43-42-38)32-16-15-31(45-32)30-14-6-10-24-8-2-4-12-28(24)30;19-10-7-12(26-8-10)14-15(9-3-5-21-6-4-9)22-16(11-1-2-13(20)27-11)18-17(14)23-25-24-18;11-7-3-1-2-4-10(15)16-12-8(13)5-6-9(12)14;/h3-6,8-17,19-20,23-24,26-29H,1-2,7,18,21-22,25H2;1-22H;1-8H;1-7H2;1H/q+1;;;;/p-1
InChIKeyGZCBWIXNSDKKOH-UHFFFAOYSA-M
MW2334.00 g/mol
LogP26.83
Rot. Bonds26

About 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide

7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide (PubChem CID 158862421) has the molecular formula C114H80Br4N14O11S6 and a molecular weight of 2334.00 g/mol. Its IUPAC name is 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide.

Molecular Properties

Compound Name7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
PubChem CID158862421
Molecular FormulaC114H80Br4N14O11S6
Molecular Weight2334.00 g/mol
Exact Mass2328.12
IUPAC Name7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
SMILESBrc1csc(-c2c(-c3ccncc3)nc(-c3ccc(Br)s3)c3nonc23)c1.O=C(CCCCCBr)ON1C(=O)CCC1=O.O=C(CCCCC[n+]1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)s3)c3nonc3c2-c2cc(-c3cccc4ccccc34)cs2)cc1)ON1C(=O)CCC1=O.[Br-].c1ccc2c(-c3csc(-c4c(-c5ccncc5)nc(-c5ccc(-c6cccc7ccccc67)s5)c5nonc45)c3)cccc2c1
InChIInChI=1S/C48H36N5O5S2.C38H22N4OS2.C18H8Br2N4OS2.C10H14BrNO4.BrH/c54-41-21-22-42(55)53(41)57-43(56)18-2-1-7-25-52-26-23-32(24-27-52)45-44(40-28-33(29-59-40)36-16-8-12-30-10-3-5-14-34(30)36)47-48(51-58-50-47)46(49-45)39-20-19-38(60-39)37-17-9-13-31-11-4-6-15-35(31)37;1-3-11-27-23(7-1)9-5-13-29(27)26-21-33(44-22-26)34-35(25-17-19-39-20-18-25)40-36(38-37(34)41-43-42-38)32-16-15-31(45-32)30-14-6-10-24-8-2-4-12-28(24)30;19-10-7-12(26-8-10)14-15(9-3-5-21-6-4-9)22-16(11-1-2-13(20)27-11)18-17(14)23-25-24-18;11-7-3-1-2-4-10(15)16-12-8(13)5-6-9(12)14;/h3-6,8-17,19-20,23-24,26-29H,1-2,7,18,21-22,25H2;1-22H;1-8H;1-7H2;1H/q+1;;;;/p-1
InChIKeyGZCBWIXNSDKKOH-UHFFFAOYSA-M
XLogP26.83
TPSA312.45 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002334.00
LogP ≤ 526.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The IUPAC name of 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide (CID 158862421) is 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide.
What is the SMILES notation for 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The canonical SMILES for 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide is Brc1csc(-c2c(-c3ccncc3)nc(-c3ccc(Br)s3)c3nonc23)c1.O=C(CCCCCBr)ON1C(=O)CCC1=O.O=C(CCCCC[n+]1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)s3)c3nonc3c2-c2cc(-c3cccc4ccccc34)cs2)cc1)ON1C(=O)CCC1=O.[Br-].c1ccc2c(-c3csc(-c4c(-c5ccncc5)nc(-c5ccc(-c6cccc7ccccc67)s5)c5nonc45)c3)cccc2c1.
What is the InChIKey of 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The InChIKey is GZCBWIXNSDKKOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H36N5O5S2.C38H22N4OS2.C18H8Br2N4OS2.C10H14BrNO4.BrH/c54-41-21-22-42(55)53(41)57-43(56)18-2-1-7-25-52-26-23-32(24-27-52)45-44(40-28-33(29-59-40)36-16-8-12-30-10-3-5-14-34(30)36)47-48(51-58-50-47)46(49-45)39-20-19-38(60-39)37-17-9-13-31-11-4-6-15-35(31)37;1-3-11-27-23(7-1)9-5-13-29(27)26-21-33(44-22-26)34-35(25-17-19-39-20-18-25)40-36(38-37(34)41-43-42-38)32-16-15-31(45-32)30-14-6-10-24-8-2-4-12-28(24)30;19-10-7-12(26-8-10)14-15(9-3-5-21-6-4-9)22-16(11-1-2-13(20)27-11)18-17(14)23-25-24-18;11-7-3-1-2-4-10(15)16-12-8(13)5-6-9(12)14;/h3-6,8-17,19-20,23-24,26-29H,1-2,7,18,21-22,25H2;1-22H;1-8H;1-7H2;1H/q+1;;;;/p-1.
What are the key properties of 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide has a molecular weight of 2334.00 g/mol, XLogP of 26.83, 26 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromothiophen-2-yl)-4-(5-bromothiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;7-(4-naphthalen-1-ylthiophen-2-yl)-4-(5-naphthalen-1-ylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide is sourced from PubChem (CID 158862421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).