4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C210H246N6O6S21 — CID 139258318

IUPAC4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(-c4ccc(-c5cc(-c6ccc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13cccs%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)s6)cc(-c6ccc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13cccs%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)s6)c5)s4)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)sc23)s1
InChIInChI=1S/C210H246N6O6S21/c1-25-49-64-127(37-13)106-142-79-85-163(226-142)181-148-115-175(238-199(148)184(166-88-82-145(229-166)109-130(40-16)67-52-28-4)151-118-178(241-202(151)181)160-97-100-172(235-160)196-190-187(205(217)214(196)124-136(46-22)73-58-34-10)193(169-76-61-103-223-169)211(208(190)220)121-133(43-19)70-55-31-7)157-94-91-154(232-157)139-112-140(155-92-95-158(233-155)176-116-149-182(164-86-80-143(227-164)107-128(38-14)65-50-26-2)203-152(185(200(149)239-176)167-89-83-146(230-167)110-131(41-17)68-53-29-5)119-179(242-203)161-98-101-173(236-161)197-191-188(206(218)215(197)125-137(47-23)74-59-35-11)194(170-77-62-104-224-170)212(209(191)221)122-134(44-20)71-56-32-8)114-141(113-139)156-93-96-159(234-156)177-117-150-183(165-87-81-144(228-165)108-129(39-15)66-51-27-3)204-153(186(201(150)240-177)168-90-84-147(231-168)111-132(42-18)69-54-30-6)120-180(243-204)162-99-102-174(237-162)198-192-189(207(219)216(198)126-138(48-24)75-60-36-12)195(171-78-63-105-225-171)213(210(192)222)123-135(45-21)72-57-33-9/h61-63,76-105,112-120,127-138H,25-60,64-75,106-111,121-126H2,1-24H3
InChIKeyFSOZVJUXMWIVJW-UHFFFAOYSA-N
MW3623.72 g/mol
LogP70.17
Rot. Bonds93

About 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 139258318) has the molecular formula C210H246N6O6S21 and a molecular weight of 3623.72 g/mol. Its IUPAC name is 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID139258318
Molecular FormulaC210H246N6O6S21
Molecular Weight3623.72 g/mol
Exact Mass3619.33
IUPAC Name4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(-c4ccc(-c5cc(-c6ccc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13cccs%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)s6)cc(-c6ccc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13cccs%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)s6)c5)s4)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)sc23)s1
InChIInChI=1S/C210H246N6O6S21/c1-25-49-64-127(37-13)106-142-79-85-163(226-142)181-148-115-175(238-199(148)184(166-88-82-145(229-166)109-130(40-16)67-52-28-4)151-118-178(241-202(151)181)160-97-100-172(235-160)196-190-187(205(217)214(196)124-136(46-22)73-58-34-10)193(169-76-61-103-223-169)211(208(190)220)121-133(43-19)70-55-31-7)157-94-91-154(232-157)139-112-140(155-92-95-158(233-155)176-116-149-182(164-86-80-143(227-164)107-128(38-14)65-50-26-2)203-152(185(200(149)239-176)167-89-83-146(230-167)110-131(41-17)68-53-29-5)119-179(242-203)161-98-101-173(236-161)197-191-188(206(218)215(197)125-137(47-23)74-59-35-11)194(170-77-62-104-224-170)212(209(191)221)122-134(44-20)71-56-32-8)114-141(113-139)156-93-96-159(234-156)177-117-150-183(165-87-81-144(228-165)108-129(39-15)66-51-27-3)204-153(186(201(150)240-177)168-90-84-147(231-168)111-132(42-18)69-54-30-6)120-180(243-204)162-99-102-174(237-162)198-192-189(207(219)216(198)126-138(48-24)75-60-36-12)195(171-78-63-105-225-171)213(210(192)222)123-135(45-21)72-57-33-9/h61-63,76-105,112-120,127-138H,25-60,64-75,106-111,121-126H2,1-24H3
InChIKeyFSOZVJUXMWIVJW-UHFFFAOYSA-N
XLogP70.17
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds93
Heavy Atoms243
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003623.72
LogP ≤ 570.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Analyze 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 139258318) is 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)Cc1ccc(-c2c3cc(-c4ccc(-c5cc(-c6ccc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13cccs%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)s6)cc(-c6ccc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13cccs%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)s6)c5)s4)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4ccc(C5=C6C(=O)N(CC(CC)CCCC)C(c7cccs7)=C6C(=O)N5CC(CC)CCCC)s4)sc23)s1.
What is the InChIKey of 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is FSOZVJUXMWIVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C210H246N6O6S21/c1-25-49-64-127(37-13)106-142-79-85-163(226-142)181-148-115-175(238-199(148)184(166-88-82-145(229-166)109-130(40-16)67-52-28-4)151-118-178(241-202(151)181)160-97-100-172(235-160)196-190-187(205(217)214(196)124-136(46-22)73-58-34-10)193(169-76-61-103-223-169)211(208(190)220)121-133(43-19)70-55-31-7)157-94-91-154(232-157)139-112-140(155-92-95-158(233-155)176-116-149-182(164-86-80-143(227-164)107-128(38-14)65-50-26-2)203-152(185(200(149)239-176)167-89-83-146(230-167)110-131(41-17)68-53-29-5)119-179(242-203)161-98-101-173(236-161)197-191-188(206(218)215(197)125-137(47-23)74-59-35-11)194(170-77-62-104-224-170)212(209(191)221)122-134(44-20)71-56-32-8)114-141(113-139)156-93-96-159(234-156)177-117-150-183(165-87-81-144(228-165)108-129(39-15)66-51-27-3)204-153(186(201(150)240-177)168-90-84-147(231-168)111-132(42-18)69-54-30-6)120-180(243-204)162-99-102-174(237-162)198-192-189(207(219)216(198)126-138(48-24)75-60-36-12)195(171-78-63-105-225-171)213(210(192)222)123-135(45-21)72-57-33-9/h61-63,76-105,112-120,127-138H,25-60,64-75,106-111,121-126H2,1-24H3.
What are the key properties of 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 3623.72 g/mol, XLogP of 70.17, 93 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 139258318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).