1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane

C174H254Br2N4O8S8Sn — CID 157466048

IUPAC1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane
SMILESCCCCCCCCCCC(CCCCCCCC)COc1ccc(CCCCCN2C(=O)C3=C(c4ccc(-c5ccc(-c6ccc(-c7ccc(C)s7)s6)s5)s4)N(CCCCCc4ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc4)C(=O)C3=C2C)cc1.CCCCCCCCCCC(CCCCCCCC)COc1ccc(CCCCCN2C(=O)C3=C(c4ccc(Br)s4)N(CCCCCc4ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc4)C(=O)C3=C2c2ccc(Br)s2)cc1.Cc1ccc(-c2ccc([Sn](C)(C)C)s2)s1
InChIInChI=1S/C86H124N2O4S4.C76H114Br2N2O4S2.C9H7S2.3CH3.Sn/c1-7-11-15-19-23-25-29-35-45-71(43-33-27-21-17-13-9-3)65-91-73-52-48-69(49-53-73)41-37-31-39-63-87-68(6)82-83(86(87)90)84(81-62-61-80(96-81)79-60-59-78(95-79)77-58-57-76(94-77)75-56-47-67(5)93-75)88(85(82)89)64-40-32-38-42-70-50-54-74(55-51-70)92-66-72(44-34-28-22-18-14-10-4)46-36-30-26-24-20-16-12-8-2;1-5-9-13-17-21-23-27-33-43-63(41-31-25-19-15-11-7-3)59-83-65-49-45-61(46-50-65)39-35-29-37-57-79-73(67-53-55-69(77)85-67)71-72(75(79)81)74(68-54-56-70(78)86-68)80(76(71)82)58-38-30-36-40-62-47-51-66(52-48-62)84-60-64(42-32-26-20-16-12-8-4)44-34-28-24-22-18-14-10-6-2;1-7-4-5-9(11-7)8-3-2-6-10-8;;;;/h47-62,71-72H,7-46,63-66H2,1-6H3;45-56,63-64H,5-44,57-60H2,1-4H3;2-5H,1H3;3*1H3;
InChIKeyBUMKZVUBKBFSPI-UHFFFAOYSA-N
MW3065.02 g/mol
LogP56.14
Rot. Bonds108

About 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane

1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane (PubChem CID 157466048) has the molecular formula C174H254Br2N4O8S8Sn and a molecular weight of 3065.02 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane
PubChem CID157466048
Molecular FormulaC174H254Br2N4O8S8Sn
Molecular Weight3065.02 g/mol
Exact Mass3061.47
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane
SMILESCCCCCCCCCCC(CCCCCCCC)COc1ccc(CCCCCN2C(=O)C3=C(c4ccc(-c5ccc(-c6ccc(-c7ccc(C)s7)s6)s5)s4)N(CCCCCc4ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc4)C(=O)C3=C2C)cc1.CCCCCCCCCCC(CCCCCCCC)COc1ccc(CCCCCN2C(=O)C3=C(c4ccc(Br)s4)N(CCCCCc4ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc4)C(=O)C3=C2c2ccc(Br)s2)cc1.Cc1ccc(-c2ccc([Sn](C)(C)C)s2)s1
InChIInChI=1S/C86H124N2O4S4.C76H114Br2N2O4S2.C9H7S2.3CH3.Sn/c1-7-11-15-19-23-25-29-35-45-71(43-33-27-21-17-13-9-3)65-91-73-52-48-69(49-53-73)41-37-31-39-63-87-68(6)82-83(86(87)90)84(81-62-61-80(96-81)79-60-59-78(95-79)77-58-57-76(94-77)75-56-47-67(5)93-75)88(85(82)89)64-40-32-38-42-70-50-54-74(55-51-70)92-66-72(44-34-28-22-18-14-10-4)46-36-30-26-24-20-16-12-8-2;1-5-9-13-17-21-23-27-33-43-63(41-31-25-19-15-11-7-3)59-83-65-49-45-61(46-50-65)39-35-29-37-57-79-73(67-53-55-69(77)85-67)71-72(75(79)81)74(68-54-56-70(78)86-68)80(76(71)82)58-38-30-36-40-62-47-51-66(52-48-62)84-60-64(42-32-26-20-16-12-8-4)44-34-28-24-22-18-14-10-6-2;1-7-4-5-9(11-7)8-3-2-6-10-8;;;;/h47-62,71-72H,7-46,63-66H2,1-6H3;45-56,63-64H,5-44,57-60H2,1-4H3;2-5H,1H3;3*1H3;
InChIKeyBUMKZVUBKBFSPI-UHFFFAOYSA-N
XLogP56.14
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds108
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003065.02
LogP ≤ 556.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane with MolForge

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1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane (CID 157466048) is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane is CCCCCCCCCCC(CCCCCCCC)COc1ccc(CCCCCN2C(=O)C3=C(c4ccc(-c5ccc(-c6ccc(-c7ccc(C)s7)s6)s5)s4)N(CCCCCc4ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc4)C(=O)C3=C2C)cc1.CCCCCCCCCCC(CCCCCCCC)COc1ccc(CCCCCN2C(=O)C3=C(c4ccc(Br)s4)N(CCCCCc4ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc4)C(=O)C3=C2c2ccc(Br)s2)cc1.Cc1ccc(-c2ccc([Sn](C)(C)C)s2)s1.
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane?
The InChIKey is BUMKZVUBKBFSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H124N2O4S4.C76H114Br2N2O4S2.C9H7S2.3CH3.Sn/c1-7-11-15-19-23-25-29-35-45-71(43-33-27-21-17-13-9-3)65-91-73-52-48-69(49-53-73)41-37-31-39-63-87-68(6)82-83(86(87)90)84(81-62-61-80(96-81)79-60-59-78(95-79)77-58-57-76(94-77)75-56-47-67(5)93-75)88(85(82)89)64-40-32-38-42-70-50-54-74(55-51-70)92-66-72(44-34-28-22-18-14-10-4)46-36-30-26-24-20-16-12-8-2;1-5-9-13-17-21-23-27-33-43-63(41-31-25-19-15-11-7-3)59-83-65-49-45-61(46-50-65)39-35-29-37-57-79-73(67-53-55-69(77)85-67)71-72(75(79)81)74(68-54-56-70(78)86-68)80(76(71)82)58-38-30-36-40-62-47-51-66(52-48-62)84-60-64(42-32-26-20-16-12-8-4)44-34-28-24-22-18-14-10-6-2;1-7-4-5-9(11-7)8-3-2-6-10-8;;;;/h47-62,71-72H,7-46,63-66H2,1-6H3;45-56,63-64H,5-44,57-60H2,1-4H3;2-5H,1H3;3*1H3;.
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane?
1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane has a molecular weight of 3065.02 g/mol, XLogP of 56.14, 108 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane is sourced from PubChem (CID 157466048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).