(2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C82H94F4GeN4O4S4 — CID 164831298

IUPAC(2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc(OCC(CCCC)CCCCCC)c(-c3cc4c(s3)-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])cc5OCC(CCCC)CCCCCC)cc3[Ge]4(CC(CC)CCCC)CC(CC)CCCC)s2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C82H94F4GeN4O4S4/c1-11-19-25-27-33-53(31-23-15-5)49-94-71-37-55(35-61-75(69(47-88)90-9)57-39-63(83)65(85)41-59(57)77(61)92)96-81(71)73-43-67-79(98-73)80-68(87(67,45-51(17-7)29-21-13-3)46-52(18-8)30-22-14-4)44-74(99-80)82-72(95-50-54(32-24-16-6)34-28-26-20-12-2)38-56(97-82)36-62-76(70(48-89)91-10)58-40-64(84)66(86)42-60(58)78(62)93/h35-44,51-54H,11-34,45-46,49-50H2,1-8H3/b61-35-,62-36-,75-69-,76-70+
InChIKeyIQRTWBVIJHVNCV-NZPWJJAWSA-N
MW1476.55 g/mol
LogP24.98
Rot. Bonds38

About (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 164831298) has the molecular formula C82H94F4GeN4O4S4 and a molecular weight of 1476.55 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID164831298
Molecular FormulaC82H94F4GeN4O4S4
Molecular Weight1476.55 g/mol
Exact Mass1476.53
IUPAC Name(2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc(OCC(CCCC)CCCCCC)c(-c3cc4c(s3)-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])cc5OCC(CCCC)CCCCCC)cc3[Ge]4(CC(CC)CCCC)CC(CC)CCCC)s2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C82H94F4GeN4O4S4/c1-11-19-25-27-33-53(31-23-15-5)49-94-71-37-55(35-61-75(69(47-88)90-9)57-39-63(83)65(85)41-59(57)77(61)92)96-81(71)73-43-67-79(98-73)80-68(87(67,45-51(17-7)29-21-13-3)46-52(18-8)30-22-14-4)44-74(99-80)82-72(95-50-54(32-24-16-6)34-28-26-20-12-2)38-56(97-82)36-62-76(70(48-89)91-10)58-40-64(84)66(86)42-60(58)78(62)93/h35-44,51-54H,11-34,45-46,49-50H2,1-8H3/b61-35-,62-36-,75-69-,76-70+
InChIKeyIQRTWBVIJHVNCV-NZPWJJAWSA-N
XLogP24.98
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001476.55
LogP ≤ 524.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 164831298) is (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc(OCC(CCCC)CCCCCC)c(-c3cc4c(s3)-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])cc5OCC(CCCC)CCCCCC)cc3[Ge]4(CC(CC)CCCC)CC(CC)CCCC)s2)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is IQRTWBVIJHVNCV-NZPWJJAWSA-N. The full InChI is InChI=1S/C82H94F4GeN4O4S4/c1-11-19-25-27-33-53(31-23-15-5)49-94-71-37-55(35-61-75(69(47-88)90-9)57-39-63(83)65(85)41-59(57)77(61)92)96-81(71)73-43-67-79(98-73)80-68(87(67,45-51(17-7)29-21-13-3)46-52(18-8)30-22-14-4)44-74(99-80)82-72(95-50-54(32-24-16-6)34-28-26-20-12-2)38-56(97-82)36-62-76(70(48-89)91-10)58-40-64(84)66(86)42-60(58)78(62)93/h35-44,51-54H,11-34,45-46,49-50H2,1-8H3/b61-35-,62-36-,75-69-,76-70+.
What are the key properties of (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1476.55 g/mol, XLogP of 24.98, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 164831298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).