(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

C114H128N4O2S4 — CID 155640555

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-3sc3c4c(sc23)-c2cc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])sc2C4(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)\C(=O)c2ccccc2\1
InChIInChI=1S/C114H128N4O2S4/c1-11-19-27-35-47-77-59-78(48-36-28-20-12-2)64-85(63-77)113(86-65-79(49-37-29-21-13-3)60-80(66-86)50-38-30-22-14-4)103-107(97-73-89(121-111(97)113)71-95-101(99(75-115)117-9)91-55-43-45-57-93(91)105(95)119)123-110-104-108(124-109(103)110)98-74-90(72-96-102(100(76-116)118-10)92-56-44-46-58-94(92)106(96)120)122-112(98)114(104,87-67-81(51-39-31-23-15-5)61-82(68-87)52-40-32-24-16-6)88-69-83(53-41-33-25-17-7)62-84(70-88)54-42-34-26-18-8/h43-46,55-74H,11-42,47-54H2,1-8H3/b95-71-,96-72-,101-99-,102-100+
InChIKeyBEKMOAHFQVUYNO-FCDDZGGXSA-N
MW1714.57 g/mol
LogP33.66
Rot. Bonds46

About (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

(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 (PubChem CID 155640555) has the molecular formula C114H128N4O2S4 and a molecular weight of 1714.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155640555
Molecular FormulaC114H128N4O2S4
Molecular Weight1714.57 g/mol
Exact Mass1712.89
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-3sc3c4c(sc23)-c2cc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])sc2C4(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)\C(=O)c2ccccc2\1
InChIInChI=1S/C114H128N4O2S4/c1-11-19-27-35-47-77-59-78(48-36-28-20-12-2)64-85(63-77)113(86-65-79(49-37-29-21-13-3)60-80(66-86)50-38-30-22-14-4)103-107(97-73-89(121-111(97)113)71-95-101(99(75-115)117-9)91-55-43-45-57-93(91)105(95)119)123-110-104-108(124-109(103)110)98-74-90(72-96-102(100(76-116)118-10)92-56-44-46-58-94(92)106(96)120)122-112(98)114(104,87-67-81(51-39-31-23-15-5)61-82(68-87)52-40-32-24-16-6)88-69-83(53-41-33-25-17-7)62-84(70-88)54-42-34-26-18-8/h43-46,55-74H,11-42,47-54H2,1-8H3/b95-71-,96-72-,101-99-,102-100+
InChIKeyBEKMOAHFQVUYNO-FCDDZGGXSA-N
XLogP33.66
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001714.57
LogP ≤ 533.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[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 with MolForge

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Related Compounds

2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 167588811
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
(2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 155640589
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 156630448
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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 153448609
(2Z)-2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dihexylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 165373294
(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-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]-2-isocyanoacetonitrile
CID 154612963
2-[(2Z)-2-[[7-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,21,21-tetrakis(4-hexylphenyl)-15-oxa-8,11,25,28,32-pentathia-14,16,31,33-tetrazadecacyclo[16.16.0.02,12.03,10.05,9.013,17.019,29.020,27.022,26.030,34]tetratriaconta-1(18),2(12),3(10),5(9),6,13,16,19(29),20(27),22(26),23,30,33-tridecaen-24-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 174074525
(2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 162471550
(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-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]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile
CID 174133860
2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-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;ethane;1,4-xylene
CID 167611051

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-3sc3c4c(sc23)-c2cc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])sc2C4(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)\C(=O)c2ccccc2\1.
What is the InChIKey of (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?
The InChIKey is BEKMOAHFQVUYNO-FCDDZGGXSA-N. The full InChI is InChI=1S/C114H128N4O2S4/c1-11-19-27-35-47-77-59-78(48-36-28-20-12-2)64-85(63-77)113(86-65-79(49-37-29-21-13-3)60-80(66-86)50-38-30-22-14-4)103-107(97-73-89(121-111(97)113)71-95-101(99(75-115)117-9)91-55-43-45-57-93(91)105(95)119)123-110-104-108(124-109(103)110)98-74-90(72-96-102(100(76-116)118-10)92-56-44-46-58-94(92)106(96)120)122-112(98)114(104,87-67-81(51-39-31-23-15-5)61-82(68-87)52-40-32-24-16-6)88-69-83(53-41-33-25-17-7)62-84(70-88)54-42-34-26-18-8/h43-46,55-74H,11-42,47-54H2,1-8H3/b95-71-,96-72-,101-99-,102-100+.
What are the key properties of (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?
(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 has a molecular weight of 1714.57 g/mol, XLogP of 33.66, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155640555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).