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

C98H80N8O3S5 — CID 174074525

IUPAC2-[(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
SMILES[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5nonc5c5c6c7c(sc6c6nsnc6c5c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C7(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)C(=O)c2ccccc21
InChIInChI=1S/C98H80N8O3S5/c1-6-10-14-18-26-57-34-42-62(43-35-57)97(63-44-36-58(37-45-63)27-19-15-11-7-2)74-52-66(50-72-77(61(54-99)55-100)68-30-22-24-32-70(68)89(72)107)110-92(74)96-83(97)81-79-80(86-88(94(81)113-96)106-114-105-86)82-84-95(112-93(82)87-85(79)103-109-104-87)91-75(53-67(111-91)51-73-78(76(56-101)102-5)69-31-23-25-33-71(69)90(73)108)98(84,64-46-38-59(39-47-64)28-20-16-12-8-3)65-48-40-60(41-49-65)29-21-17-13-9-4/h22-25,30-53H,6-21,26-29H2,1-4H3/b72-50-,73-51-,78-76?
InChIKeyXFDLUWCKYMWYAS-JBKOSNOYSA-N
MW1578.11 g/mol
LogP26.67
Rot. Bonds26

About 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

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 (PubChem CID 174074525) has the molecular formula C98H80N8O3S5 and a molecular weight of 1578.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID174074525
Molecular FormulaC98H80N8O3S5
Molecular Weight1578.11 g/mol
Exact Mass1576.50
IUPAC Name2-[(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
SMILES[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5nonc5c5c6c7c(sc6c6nsnc6c5c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C7(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)C(=O)c2ccccc21
InChIInChI=1S/C98H80N8O3S5/c1-6-10-14-18-26-57-34-42-62(43-35-57)97(63-44-36-58(37-45-63)27-19-15-11-7-2)74-52-66(50-72-77(61(54-99)55-100)68-30-22-24-32-70(68)89(72)107)110-92(74)96-83(97)81-79-80(86-88(94(81)113-96)106-114-105-86)82-84-95(112-93(82)87-85(79)103-109-104-87)91-75(53-67(111-91)51-73-78(76(56-101)102-5)69-31-23-25-33-71(69)90(73)108)98(84,64-46-38-59(39-47-64)28-20-16-12-8-3)65-48-40-60(41-49-65)29-21-17-13-9-4/h22-25,30-53H,6-21,26-29H2,1-4H3/b72-50-,73-51-,78-76?
InChIKeyXFDLUWCKYMWYAS-JBKOSNOYSA-N
XLogP26.67
TPSA174.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.11
LogP ≤ 526.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5nonc5c5c6c7c(sc6c6nsnc6c5c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C7(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)C(=O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is XFDLUWCKYMWYAS-JBKOSNOYSA-N. The full InChI is InChI=1S/C98H80N8O3S5/c1-6-10-14-18-26-57-34-42-62(43-35-57)97(63-44-36-58(37-45-63)27-19-15-11-7-2)74-52-66(50-72-77(61(54-99)55-100)68-30-22-24-32-70(68)89(72)107)110-92(74)96-83(97)81-79-80(86-88(94(81)113-96)106-114-105-86)82-84-95(112-93(82)87-85(79)103-109-104-87)91-75(53-67(111-91)51-73-78(76(56-101)102-5)69-31-23-25-33-71(69)90(73)108)98(84,64-46-38-59(39-47-64)28-20-16-12-8-3)65-48-40-60(41-49-65)29-21-17-13-9-4/h22-25,30-53H,6-21,26-29H2,1-4H3/b72-50-,73-51-,78-76?.
What are the key properties of 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?
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 has a molecular weight of 1578.11 g/mol, XLogP of 26.67, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174074525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).