1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane

C170H244Br2N4O5S8 — CID 159073065

IUPAC1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane
SMILESC#Cc1cc(CCCCCCCCCCCC)c(C#C)cc1CCCCCCCCCCCC.C1CCOC1.CC#Cc1cc(CCCCCCCCCCCC)c(C#Cc2sc(-c3ccc(C4=C5C(=O)N(CC(C)CCC)C(c6ccc(-c7cc(CCCCCCC)c(C)s7)s6)=C5C(=O)N4CC(C)CCC)s3)cc2CCCCCCC)cc1CCCCCCCCCCCC.CCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(C)CCC)C(c5ccc(-c6cc(CCCCCCC)c(Br)s6)s5)=C4C(=O)N3CC(C)CCC)s2)sc1Br
InChIInChI=1S/C84H120N2O2S4.C48H62Br2N2O2S4.C34H54.C4H8O/c1-11-18-22-26-28-30-32-34-38-41-48-68-58-70(69(57-67(68)46-17-7)49-42-39-35-33-31-29-27-23-19-12-2)51-52-72-71(50-43-37-25-21-14-4)60-78(90-72)74-54-56-76(92-74)82-80-79(83(87)86(82)62-64(9)45-16-6)81(85(84(80)88)61-63(8)44-15-5)75-55-53-73(91-75)77-59-66(65(10)89-77)47-40-36-24-20-13-3;1-7-11-13-15-17-21-33-27-39(57-45(33)49)35-23-25-37(55-35)43-41-42(48(54)51(43)29-31(5)19-9-3)44(52(47(41)53)30-32(6)20-10-4)38-26-24-36(56-38)40-28-34(46(50)58-40)22-18-16-14-12-8-2;1-5-9-11-13-15-17-19-21-23-25-27-33-29-32(8-4)34(30-31(33)7-3)28-26-24-22-20-18-16-14-12-10-6-2;1-2-4-5-3-1/h53-60,63-64H,11-16,18-45,47-50,61-62H2,1-10H3;23-28,31-32H,7-22,29-30H2,1-6H3;3-4,29-30H,5-6,9-28H2,1-2H3;1-4H2
InChIKeyJZXGPNYJWNLTQC-UHFFFAOYSA-N
MW2840.19 g/mol
LogP53.85
Rot. Bonds92

About 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane

1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane (PubChem CID 159073065) has the molecular formula C170H244Br2N4O5S8 and a molecular weight of 2840.19 g/mol. Its IUPAC name is 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane.

Molecular Properties

Compound Name1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane
PubChem CID159073065
Molecular FormulaC170H244Br2N4O5S8
Molecular Weight2840.19 g/mol
Exact Mass2835.51
IUPAC Name1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane
SMILESC#Cc1cc(CCCCCCCCCCCC)c(C#C)cc1CCCCCCCCCCCC.C1CCOC1.CC#Cc1cc(CCCCCCCCCCCC)c(C#Cc2sc(-c3ccc(C4=C5C(=O)N(CC(C)CCC)C(c6ccc(-c7cc(CCCCCCC)c(C)s7)s6)=C5C(=O)N4CC(C)CCC)s3)cc2CCCCCCC)cc1CCCCCCCCCCCC.CCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(C)CCC)C(c5ccc(-c6cc(CCCCCCC)c(Br)s6)s5)=C4C(=O)N3CC(C)CCC)s2)sc1Br
InChIInChI=1S/C84H120N2O2S4.C48H62Br2N2O2S4.C34H54.C4H8O/c1-11-18-22-26-28-30-32-34-38-41-48-68-58-70(69(57-67(68)46-17-7)49-42-39-35-33-31-29-27-23-19-12-2)51-52-72-71(50-43-37-25-21-14-4)60-78(90-72)74-54-56-76(92-74)82-80-79(83(87)86(82)62-64(9)45-16-6)81(85(84(80)88)61-63(8)44-15-5)75-55-53-73(91-75)77-59-66(65(10)89-77)47-40-36-24-20-13-3;1-7-11-13-15-17-21-33-27-39(57-45(33)49)35-23-25-37(55-35)43-41-42(48(54)51(43)29-31(5)19-9-3)44(52(47(41)53)30-32(6)20-10-4)38-26-24-36(56-38)40-28-34(46(50)58-40)22-18-16-14-12-8-2;1-5-9-11-13-15-17-19-21-23-25-27-33-29-32(8-4)34(30-31(33)7-3)28-26-24-22-20-18-16-14-12-10-6-2;1-2-4-5-3-1/h53-60,63-64H,11-16,18-45,47-50,61-62H2,1-10H3;23-28,31-32H,7-22,29-30H2,1-6H3;3-4,29-30H,5-6,9-28H2,1-2H3;1-4H2
InChIKeyJZXGPNYJWNLTQC-UHFFFAOYSA-N
XLogP53.85
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds92
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002840.19
LogP ≤ 553.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane?
The IUPAC name of 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane (CID 159073065) is 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane.
What is the SMILES notation for 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane?
The canonical SMILES for 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane is C#Cc1cc(CCCCCCCCCCCC)c(C#C)cc1CCCCCCCCCCCC.C1CCOC1.CC#Cc1cc(CCCCCCCCCCCC)c(C#Cc2sc(-c3ccc(C4=C5C(=O)N(CC(C)CCC)C(c6ccc(-c7cc(CCCCCCC)c(C)s7)s6)=C5C(=O)N4CC(C)CCC)s3)cc2CCCCCCC)cc1CCCCCCCCCCCC.CCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(C)CCC)C(c5ccc(-c6cc(CCCCCCC)c(Br)s6)s5)=C4C(=O)N3CC(C)CCC)s2)sc1Br.
What is the InChIKey of 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane?
The InChIKey is JZXGPNYJWNLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H120N2O2S4.C48H62Br2N2O2S4.C34H54.C4H8O/c1-11-18-22-26-28-30-32-34-38-41-48-68-58-70(69(57-67(68)46-17-7)49-42-39-35-33-31-29-27-23-19-12-2)51-52-72-71(50-43-37-25-21-14-4)60-78(90-72)74-54-56-76(92-74)82-80-79(83(87)86(82)62-64(9)45-16-6)81(85(84(80)88)61-63(8)44-15-5)75-55-53-73(91-75)77-59-66(65(10)89-77)47-40-36-24-20-13-3;1-7-11-13-15-17-21-33-27-39(57-45(33)49)35-23-25-37(55-35)43-41-42(48(54)51(43)29-31(5)19-9-3)44(52(47(41)53)30-32(6)20-10-4)38-26-24-36(56-38)40-28-34(46(50)58-40)22-18-16-14-12-8-2;1-5-9-11-13-15-17-19-21-23-25-27-33-29-32(8-4)34(30-31(33)7-3)28-26-24-22-20-18-16-14-12-10-6-2;1-2-4-5-3-1/h53-60,63-64H,11-16,18-45,47-50,61-62H2,1-10H3;23-28,31-32H,7-22,29-30H2,1-6H3;3-4,29-30H,5-6,9-28H2,1-2H3;1-4H2.
What are the key properties of 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane?
1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane has a molecular weight of 2840.19 g/mol, XLogP of 53.85, 92 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane is sourced from PubChem (CID 159073065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).