(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C95H115F4N5O2S2Si2 — CID 155626971

IUPAC(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2cc4c(cc2[Si]3(CCCCCCCC)CCCCCCCC)c2cc3c(cc2n4C(CCCCCCCC)CCCCCCCC)-c2sc(/C=C4\C(=O)c5cc(F)c(F)cc5\C4=C(\C#N)[N+]#[C-])cc2[Si]3(CCCCCCCC)CCCCCCCC)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C95H115F4N5O2S2Si2/c1-9-15-21-27-33-39-45-65(46-40-34-28-22-16-10-2)104-84-59-74-86(109(47-41-35-29-23-17-11-3,48-42-36-30-24-18-12-4)88-53-66(107-94(74)88)51-76-90(82(63-100)102-7)70-55-78(96)80(98)57-72(70)92(76)105)61-68(84)69-62-87-75(60-85(69)104)95-89(110(87,49-43-37-31-25-19-13-5)50-44-38-32-26-20-14-6)54-67(108-95)52-77-91(83(64-101)103-8)71-56-79(97)81(99)58-73(71)93(77)106/h51-62,65H,9-50H2,1-6H3/b76-51-,77-52-,90-82-,91-83+
InChIKeyVQYJJIPCRNJFLL-LIPRLGARSA-N
MW1555.30 g/mol
LogP27.91
Rot. Bonds45

About (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 155626971) has the molecular formula C95H115F4N5O2S2Si2 and a molecular weight of 1555.30 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID155626971
Molecular FormulaC95H115F4N5O2S2Si2
Molecular Weight1555.30 g/mol
Exact Mass1553.80
IUPAC Name(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2cc4c(cc2[Si]3(CCCCCCCC)CCCCCCCC)c2cc3c(cc2n4C(CCCCCCCC)CCCCCCCC)-c2sc(/C=C4\C(=O)c5cc(F)c(F)cc5\C4=C(\C#N)[N+]#[C-])cc2[Si]3(CCCCCCCC)CCCCCCCC)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C95H115F4N5O2S2Si2/c1-9-15-21-27-33-39-45-65(46-40-34-28-22-16-10-2)104-84-59-74-86(109(47-41-35-29-23-17-11-3,48-42-36-30-24-18-12-4)88-53-66(107-94(74)88)51-76-90(82(63-100)102-7)70-55-78(96)80(98)57-72(70)92(76)105)61-68(84)69-62-87-75(60-85(69)104)95-89(110(87,49-43-37-31-25-19-13-5)50-44-38-32-26-20-14-6)54-67(108-95)52-77-91(83(64-101)103-8)71-56-79(97)81(99)58-73(71)93(77)106/h51-62,65H,9-50H2,1-6H3/b76-51-,77-52-,90-82-,91-83+
InChIKeyVQYJJIPCRNJFLL-LIPRLGARSA-N
XLogP27.91
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001555.30
LogP ≤ 527.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 155626971) is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2cc4c(cc2[Si]3(CCCCCCCC)CCCCCCCC)c2cc3c(cc2n4C(CCCCCCCC)CCCCCCCC)-c2sc(/C=C4\C(=O)c5cc(F)c(F)cc5\C4=C(\C#N)[N+]#[C-])cc2[Si]3(CCCCCCCC)CCCCCCCC)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is VQYJJIPCRNJFLL-LIPRLGARSA-N. The full InChI is InChI=1S/C95H115F4N5O2S2Si2/c1-9-15-21-27-33-39-45-65(46-40-34-28-22-16-10-2)104-84-59-74-86(109(47-41-35-29-23-17-11-3,48-42-36-30-24-18-12-4)88-53-66(107-94(74)88)51-76-90(82(63-100)102-7)70-55-78(96)80(98)57-72(70)92(76)105)61-68(84)69-62-87-75(60-85(69)104)95-89(110(87,49-43-37-31-25-19-13-5)50-44-38-32-26-20-14-6)54-67(108-95)52-77-91(83(64-101)103-8)71-56-79(97)81(99)58-73(71)93(77)106/h51-62,65H,9-50H2,1-6H3/b76-51-,77-52-,90-82-,91-83+.
What are the key properties of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1555.30 g/mol, XLogP of 27.91, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-14-heptadecan-9-yl-5,5,23,23-tetraoctyl-9,19-dithia-14-aza-5,23-disilaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 155626971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).