2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C82H46F2N6O4S4 — CID 162503088

IUPAC2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc(OC)c(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(-c4sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)cc4OC)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)s2)/C(=O)c2cc(C#N)c([N+]#[C-])cc2/1
InChIInChI=1S/C82H46F2N6O4S4/c1-41-9-17-47(18-10-41)81(48-19-11-42(2)12-20-48)61-31-58-62(30-57(61)77-63(81)35-71(97-77)79-69(93-7)28-51(95-79)26-59-73(46(38-86)39-87)53-32-65(83)66(84)33-56(53)76(59)92)82(49-21-13-43(3)14-22-49,50-23-15-44(4)16-24-50)64-36-72(98-78(58)64)80-70(94-8)29-52(96-80)27-60-74(68(40-88)90-6)54-34-67(89-5)45(37-85)25-55(54)75(60)91/h9-36H,1-4,7-8H3/b59-26-,60-27-,74-68+
InChIKeyQNEWJRWNKNGNJA-DZTRBRFMSA-N
MW1345.57 g/mol
LogP20.46
Rot. Bonds10

About 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 162503088) has the molecular formula C82H46F2N6O4S4 and a molecular weight of 1345.57 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID162503088
Molecular FormulaC82H46F2N6O4S4
Molecular Weight1345.57 g/mol
Exact Mass1344.24
IUPAC Name2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc(OC)c(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(-c4sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)cc4OC)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)s2)/C(=O)c2cc(C#N)c([N+]#[C-])cc2/1
InChIInChI=1S/C82H46F2N6O4S4/c1-41-9-17-47(18-10-41)81(48-19-11-42(2)12-20-48)61-31-58-62(30-57(61)77-63(81)35-71(97-77)79-69(93-7)28-51(95-79)26-59-73(46(38-86)39-87)53-32-65(83)66(84)33-56(53)76(59)92)82(49-21-13-43(3)14-22-49,50-23-15-44(4)16-24-50)64-36-72(98-78(58)64)80-70(94-8)29-52(96-80)27-60-74(68(40-88)90-6)54-34-67(89-5)45(37-85)25-55(54)75(60)91/h9-36H,1-4,7-8H3/b59-26-,60-27-,74-68+
InChIKeyQNEWJRWNKNGNJA-DZTRBRFMSA-N
XLogP20.46
TPSA156.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.57
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 162503088) is 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2cc(OC)c(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(-c4sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)cc4OC)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)s2)/C(=O)c2cc(C#N)c([N+]#[C-])cc2/1.
What is the InChIKey of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is QNEWJRWNKNGNJA-DZTRBRFMSA-N. The full InChI is InChI=1S/C82H46F2N6O4S4/c1-41-9-17-47(18-10-41)81(48-19-11-42(2)12-20-48)61-31-58-62(30-57(61)77-63(81)35-71(97-77)79-69(93-7)28-51(95-79)26-59-73(46(38-86)39-87)53-32-65(83)66(84)33-56(53)76(59)92)82(49-21-13-43(3)14-22-49,50-23-15-44(4)16-24-50)64-36-72(98-78(58)64)80-70(94-8)29-52(96-80)27-60-74(68(40-88)90-6)54-34-67(89-5)45(37-85)25-55(54)75(60)91/h9-36H,1-4,7-8H3/b59-26-,60-27-,74-68+.
What are the key properties of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1345.57 g/mol, XLogP of 20.46, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-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]-4-methoxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 162503088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).