(2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C46H26N4O2S2 — CID 161095160

IUPAC(2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2cc4c(cc2C3(C)C)-c2scc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])c2C4(C)C)\C(=O)c2ccccc2\1
InChIInChI=1S/C46H26N4O2S2/c1-45(2)33-19-30-34(18-29(33)43-35(45)17-24(54-43)16-32-39(37(21-48)50-6)26-12-8-10-14-28(26)42(32)52)46(3,4)40-23(22-53-44(30)40)15-31-38(36(20-47)49-5)25-11-7-9-13-27(25)41(31)51/h7-19,22H,1-4H3/b31-15-,32-16+,38-36+,39-37-
InChIKeyIHRIESUKICEQNB-LGAQUGKJSA-N
MW730.87 g/mol
LogP11.29
Rot. Bonds2

About (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 161095160) has the molecular formula C46H26N4O2S2 and a molecular weight of 730.87 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID161095160
Molecular FormulaC46H26N4O2S2
Molecular Weight730.87 g/mol
Exact Mass730.15
IUPAC Name(2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2cc4c(cc2C3(C)C)-c2scc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])c2C4(C)C)\C(=O)c2ccccc2\1
InChIInChI=1S/C46H26N4O2S2/c1-45(2)33-19-30-34(18-29(33)43-35(45)17-24(54-43)16-32-39(37(21-48)50-6)26-12-8-10-14-28(26)42(32)52)46(3,4)40-23(22-53-44(30)40)15-31-38(36(20-47)49-5)25-11-7-9-13-27(25)41(31)51/h7-19,22H,1-4H3/b31-15-,32-16+,38-36+,39-37-
InChIKeyIHRIESUKICEQNB-LGAQUGKJSA-N
XLogP11.29
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Related Compounds

CID 164759779
CID 164759779
2-[(2Z)-2-[[10-[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 166504593
(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,2-dione
CID 164953672
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
2-[(2Z)-2-[[15-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-sulfanylideneinden-1-ylidene]propanedinitrile
CID 148634809
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 159626345
2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170018759
2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448643
(2E)-2-[(2Z)-2-[[10-[4-[10-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-difluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 171055525
(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(3,5-dihexylphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 155640555
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 161095160) is (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2cc4c(cc2C3(C)C)-c2scc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])c2C4(C)C)\C(=O)c2ccccc2\1.
What is the InChIKey of (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is IHRIESUKICEQNB-LGAQUGKJSA-N. The full InChI is InChI=1S/C46H26N4O2S2/c1-45(2)33-19-30-34(18-29(33)43-35(45)17-24(54-43)16-32-39(37(21-48)50-6)26-12-8-10-14-28(26)42(32)52)46(3,4)40-23(22-53-44(30)40)15-31-38(36(20-47)49-5)25-11-7-9-13-27(25)41(31)51/h7-19,22H,1-4H3/b31-15-,32-16+,38-36+,39-37-.
What are the key properties of (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 730.87 g/mol, XLogP of 11.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 161095160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).