(2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile — IUPAC name, SMILES, InChIKey & properties

Name: (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 161204571) has the molecular formula C111H128F2N4S6 and a molecular weight of 1748.67 g/mol. Its IUPAC name is (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name	(2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID	161204571
Molecular Formula	C111H128F2N4S6
Molecular Weight	1748.67 g/mol
Exact Mass	1746.84
IUPAC Name	(2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile
SMILES	[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3cc4sc5c(c4s3)C(c3cc(CCCCCC)cc(CCCCCC)c3)(c3cc(CCCCCC)cc(CCCCCC)c3)c3c-5sc4c5c(sc34)-c3sc(C)cc3C5(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(CCCCCC)cc(CCCCCC)c3)c3nsnc23)/C(=C)c2cc(F)c(F)cc2/1
InChI	InChI=1S/C111H128F2N4S6/c1-12-20-28-36-44-74-55-75(45-37-29-21-13-2)60-83(59-74)110(84-61-76(46-38-30-22-14-3)56-77(62-84)47-39-31-23-15-4)91-54-72(9)118-103(91)105-99(110)107-109(121-105)100-108(122-107)106-98(104-96(120-106)70-95(119-104)87-53-52-82(101-102(87)117-123-116-101)67-89-73(10)88-68-92(112)93(113)69-90(88)97(89)94(71-114)115-11)111(100,85-63-78(48-40-32-24-16-5)57-79(64-85)49-41-33-25-17-6)86-65-80(50-42-34-26-18-7)58-81(66-86)51-43-35-27-19-8/h52-70H,10,12-51H2,1-9H3/b89-67+,97-94-
InChIKey	SVZJQRKDISPKAN-OYIDWARFSA-N
XLogP	35.53
TPSA	53.93 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	46
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1748.67
LogP ≤ 5	35.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Analyze (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile (CID 161204571) is (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3cc4sc5c(c4s3)C(c3cc(CCCCCC)cc(CCCCCC)c3)(c3cc(CCCCCC)cc(CCCCCC)c3)c3c-5sc4c5c(sc34)-c3sc(C)cc3C5(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(CCCCCC)cc(CCCCCC)c3)c3nsnc23)/C(=C)c2cc(F)c(F)cc2/1.

What is the InChIKey of (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is SVZJQRKDISPKAN-OYIDWARFSA-N. The full InChI is InChI=1S/C111H128F2N4S6/c1-12-20-28-36-44-74-55-75(45-37-29-21-13-2)60-83(59-74)110(84-61-76(46-38-30-22-14-3)56-77(62-84)47-39-31-23-15-4)91-54-72(9)118-103(91)105-99(110)107-109(121-105)100-108(122-107)106-98(104-96(120-106)70-95(119-104)87-53-52-82(101-102(87)117-123-116-101)67-89-73(10)88-68-92(112)93(113)69-90(88)97(89)94(71-114)115-11)111(100,85-63-78(48-40-32-24-16-5)57-79(64-85)49-41-33-25-17-6)86-65-80(50-42-34-26-18-7)58-81(66-86)51-43-35-27-19-8/h52-70H,10,12-51H2,1-9H3/b89-67+,97-94-.

What are the key properties of (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile?

Where does this data come from?

All data for (2Z)-2-[(2E)-5,6-difluoro-3-methylidene-2-[[4-[10,10,23,23-tetrakis(3,5-dihexylphenyl)-7-methyl-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-19-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]inden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 161204571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).