(2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C102H96F4N4O6S4 — CID 156630422

About (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 156630422) has the molecular formula C102H96F4N4O6S4 and a molecular weight of 1678.17 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 156630422
• Molecular Formula: C102H96F4N4O6S4
• Molecular Weight: 1678.17 g/mol
• Exact Mass: 1676.61
• IUPAC Name: (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\C=C\c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)-c2sc(/C=C/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1
• InChI: InChI=1S/C102H96F4N4O6S4/c1-7-11-15-19-23-27-53-113-69-45-37-65(38-46-69)101(66-39-47-70(48-40-66)114-54-28-24-20-16-12-8-2)81-57-73(33-31-35-75-89(87(63-107)109-5)77-59-83(103)85(105)61-79(77)93(75)111)117-95(81)97-91(101)99-100(119-97)92-98(120-99)96-82(58-74(118-96)34-32-36-76-90(88(64-108)110-6)78-60-84(104)86(106)62-80(78)94(76)112)102(92,67-41-49-71(50-42-67)115-55-29-25-21-17-13-9-3)68-43-51-72(52-44-68)116-56-30-26-22-18-14-10-4/h31-52,57-62H,7-30,53-56H2,1-4H3/b33-31+,34-32+,75-35-,76-36-,89-87-,90-88+
• InChIKey: UUEZDVHZEVMBRT-HOBPWGCUSA-N
• XLogP: 29.31
• TPSA: 127.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.17
LogP ≤ 5	29.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 156630422) is (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\C=C\c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)-c2sc(/C=C/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1.

What is the InChIKey of (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is UUEZDVHZEVMBRT-HOBPWGCUSA-N. The full InChI is InChI=1S/C102H96F4N4O6S4/c1-7-11-15-19-23-27-53-113-69-45-37-65(38-46-69)101(66-39-47-70(48-40-66)114-54-28-24-20-16-12-8-2)81-57-73(33-31-35-75-89(87(63-107)109-5)77-59-83(103)85(105)61-79(77)93(75)111)117-95(81)97-91(101)99-100(119-97)92-98(120-99)96-82(58-74(118-96)34-32-36-76-90(88(64-108)110-6)78-60-84(104)86(106)62-80(78)94(76)112)102(92,67-41-49-71(50-42-67)115-55-29-25-21-17-13-9-3)68-43-51-72(52-44-68)116-56-30-26-22-18-14-10-4/h31-52,57-62H,7-30,53-56H2,1-4H3/b33-31+,34-32+,75-35-,76-36-,89-87-,90-88+.

What are the key properties of (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1678.17 g/mol, XLogP of 29.31, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[(E)-3-[16-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 156630422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).