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

C70H40F2N4OS3 — CID 148634809

IUPAC2-[(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
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2c(F)c4c(c(F)c2C3(c2ccc(C)cc2)c2ccc(C)cc2)-c2sc(/C=C3\C(=S)c5ccccc5C3=C(C#N)C#N)cc2C4(c2ccc(C)cc2)c2ccc(C)cc2)/C(=O)c2ccccc2/1
InChIInChI=1S/C70H40F2N4OS3/c1-37-14-22-42(23-15-37)69(43-24-16-38(2)17-25-43)54-32-46(30-52-58(56(36-75)76-5)48-10-6-8-12-50(48)65(52)77)79-67(54)59-61(69)64(72)60-62(63(59)71)70(44-26-18-39(3)19-27-44,45-28-20-40(4)21-29-45)55-33-47(80-68(55)60)31-53-57(41(34-73)35-74)49-11-7-9-13-51(49)66(53)78/h6-33H,1-4H3/b52-30-,53-31-,58-56+
InChIKeyNIVZVYFSHUDHSM-WNTZLOCXSA-N
MW1087.31 g/mol
LogP17.10
Rot. Bonds6

About 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

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 (PubChem CID 148634809) has the molecular formula C70H40F2N4OS3 and a molecular weight of 1087.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID148634809
Molecular FormulaC70H40F2N4OS3
Molecular Weight1087.31 g/mol
Exact Mass1086.23
IUPAC Name2-[(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
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2c(F)c4c(c(F)c2C3(c2ccc(C)cc2)c2ccc(C)cc2)-c2sc(/C=C3\C(=S)c5ccccc5C3=C(C#N)C#N)cc2C4(c2ccc(C)cc2)c2ccc(C)cc2)/C(=O)c2ccccc2/1
InChIInChI=1S/C70H40F2N4OS3/c1-37-14-22-42(23-15-37)69(43-24-16-38(2)17-25-43)54-32-46(30-52-58(56(36-75)76-5)48-10-6-8-12-50(48)65(52)77)79-67(54)59-61(69)64(72)60-62(63(59)71)70(44-26-18-39(3)19-27-44,45-28-20-40(4)21-29-45)55-33-47(80-68(55)60)31-53-57(41(34-73)35-74)49-11-7-9-13-51(49)66(53)78/h6-33H,1-4H3/b52-30-,53-31-,58-56+
InChIKeyNIVZVYFSHUDHSM-WNTZLOCXSA-N
XLogP17.10
TPSA92.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.31
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', '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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2c(F)c4c(c(F)c2C3(c2ccc(C)cc2)c2ccc(C)cc2)-c2sc(/C=C3\C(=S)c5ccccc5C3=C(C#N)C#N)cc2C4(c2ccc(C)cc2)c2ccc(C)cc2)/C(=O)c2ccccc2/1.
What is the InChIKey of 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?
The InChIKey is NIVZVYFSHUDHSM-WNTZLOCXSA-N. The full InChI is InChI=1S/C70H40F2N4OS3/c1-37-14-22-42(23-15-37)69(43-24-16-38(2)17-25-43)54-32-46(30-52-58(56(36-75)76-5)48-10-6-8-12-50(48)65(52)77)79-67(54)59-61(69)64(72)60-62(63(59)71)70(44-26-18-39(3)19-27-44,45-28-20-40(4)21-29-45)55-33-47(80-68(55)60)31-53-57(41(34-73)35-74)49-11-7-9-13-51(49)66(53)78/h6-33H,1-4H3/b52-30-,53-31-,58-56+.
What are the key properties of 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?
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 has a molecular weight of 1087.31 g/mol, XLogP of 17.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148634809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).