1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide

C65H83Br2CuN7O4S4- — CID 158341545

IUPAC1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide
SMILESC.CCCCC(CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1.[C-]#N.[C-]#[N+]c1ccc(C2=C3C(=O)N(CC(CC)CCCC)C(c4ccc(C#N)s4)=C3C(=O)N2CC(CC)CCCC)s1.[CH3-].[Cu+]
InChIInChI=1S/C32H38N4O2S2.C30H38Br2N2O2S2.CN.CH4.CH3.Cu/c1-6-10-12-21(8-3)19-35-29(24-15-14-23(18-33)39-24)27-28(32(35)38)30(25-16-17-26(34-5)40-25)36(31(27)37)20-22(9-4)13-11-7-2;1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2;1-2;;;/h14-17,21-22H,6-13,19-20H2,1-4H3;13-16,19-20H,5-12,17-18H2,1-4H3;;1H4;1H3;/q;;-1;;-1;+1
InChIKeyVTSLEVPHBXXVSG-UHFFFAOYSA-N
MW1378.05 g/mol
LogP19.23
Rot. Bonds28

About 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide (PubChem CID 158341545) has the molecular formula C65H83Br2CuN7O4S4- and a molecular weight of 1378.05 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide
PubChem CID158341545
Molecular FormulaC65H83Br2CuN7O4S4-
Molecular Weight1378.05 g/mol
Exact Mass1374.31
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide
SMILESC.CCCCC(CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1.[C-]#N.[C-]#[N+]c1ccc(C2=C3C(=O)N(CC(CC)CCCC)C(c4ccc(C#N)s4)=C3C(=O)N2CC(CC)CCCC)s1.[CH3-].[Cu+]
InChIInChI=1S/C32H38N4O2S2.C30H38Br2N2O2S2.CN.CH4.CH3.Cu/c1-6-10-12-21(8-3)19-35-29(24-15-14-23(18-33)39-24)27-28(32(35)38)30(25-16-17-26(34-5)40-25)36(31(27)37)20-22(9-4)13-11-7-2;1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2;1-2;;;/h14-17,21-22H,6-13,19-20H2,1-4H3;13-16,19-20H,5-12,17-18H2,1-4H3;;1H4;1H3;/q;;-1;;-1;+1
InChIKeyVTSLEVPHBXXVSG-UHFFFAOYSA-N
XLogP19.23
TPSA133.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.05
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide (CID 158341545) is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide is C.CCCCC(CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1.[C-]#N.[C-]#[N+]c1ccc(C2=C3C(=O)N(CC(CC)CCCC)C(c4ccc(C#N)s4)=C3C(=O)N2CC(CC)CCCC)s1.[CH3-].[Cu+].
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide?
The InChIKey is VTSLEVPHBXXVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S2.C30H38Br2N2O2S2.CN.CH4.CH3.Cu/c1-6-10-12-21(8-3)19-35-29(24-15-14-23(18-33)39-24)27-28(32(35)38)30(25-16-17-26(34-5)40-25)36(31(27)37)20-22(9-4)13-11-7-2;1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2;1-2;;;/h14-17,21-22H,6-13,19-20H2,1-4H3;13-16,19-20H,5-12,17-18H2,1-4H3;;1H4;1H3;/q;;-1;;-1;+1.
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide?
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide has a molecular weight of 1378.05 g/mol, XLogP of 19.23, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;5-[2,5-bis(2-ethylhexyl)-4-(5-isocyanothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbonitrile;carbanide;copper(1+);methane;cyanide is sourced from PubChem (CID 158341545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).