4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane

C152H118N12S2 — CID 161203629

IUPAC4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane
SMILESC.C.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2C)c(C#N)cc1/C=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1C.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[C-]#[N+]c1cc(/C=C/c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(C#N)cc1/C=C/c1ccc2c(c1)Sc1ccccc1N2c1ccccc1
InChIInChI=1S/C54H46N4.C48H30N4S2.C48H34N4.2CH4/c1-37-8-22-48(23-9-37)57(49-24-10-38(2)11-25-49)52-30-20-43(41(5)32-52)16-18-45-35-54(56-7)46(34-47(45)36-55)19-17-44-21-31-53(33-42(44)6)58(50-26-12-39(3)13-27-50)51-28-14-40(4)15-29-51;1-50-40-31-35(24-20-33-22-26-43-47(28-33)53-45-18-10-8-16-41(45)51(43)38-12-4-2-5-13-38)37(32-49)30-36(40)25-21-34-23-27-44-48(29-34)54-46-19-11-9-17-42(46)52(44)39-14-6-3-7-15-39;1-50-48-35-39(28-22-37-24-30-46(31-25-37)51(42-14-6-2-7-15-42)43-16-8-3-9-17-43)41(36-49)34-40(48)29-23-38-26-32-47(33-27-38)52(44-18-10-4-11-19-44)45-20-12-5-13-21-45;;/h8-35H,1-6H3;2-31H;2-35H;2*1H4/b18-16+,19-17+;24-20+,25-21+;28-22+,29-23+;;
InChIKeyUVHTUSVGIKTYRD-VCBHZJFGSA-N
MW2176.83 g/mol
LogP44.22
Rot. Bonds26

About 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane

4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane (PubChem CID 161203629) has the molecular formula C152H118N12S2 and a molecular weight of 2176.83 g/mol. Its IUPAC name is 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane.

Molecular Properties

Compound Name4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane
PubChem CID161203629
Molecular FormulaC152H118N12S2
Molecular Weight2176.83 g/mol
Exact Mass2174.90
IUPAC Name4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane
SMILESC.C.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2C)c(C#N)cc1/C=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1C.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[C-]#[N+]c1cc(/C=C/c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(C#N)cc1/C=C/c1ccc2c(c1)Sc1ccccc1N2c1ccccc1
InChIInChI=1S/C54H46N4.C48H30N4S2.C48H34N4.2CH4/c1-37-8-22-48(23-9-37)57(49-24-10-38(2)11-25-49)52-30-20-43(41(5)32-52)16-18-45-35-54(56-7)46(34-47(45)36-55)19-17-44-21-31-53(33-42(44)6)58(50-26-12-39(3)13-27-50)51-28-14-40(4)15-29-51;1-50-40-31-35(24-20-33-22-26-43-47(28-33)53-45-18-10-8-16-41(45)51(43)38-12-4-2-5-13-38)37(32-49)30-36(40)25-21-34-23-27-44-48(29-34)54-46-19-11-9-17-42(46)52(44)39-14-6-3-7-15-39;1-50-48-35-39(28-22-37-24-30-46(31-25-37)51(42-14-6-2-7-15-42)43-16-8-3-9-17-43)41(36-49)34-40(48)29-23-38-26-32-47(33-27-38)52(44-18-10-4-11-19-44)45-20-12-5-13-21-45;;/h8-35H,1-6H3;2-31H;2-35H;2*1H4/b18-16+,19-17+;24-20+,25-21+;28-22+,29-23+;;
InChIKeyUVHTUSVGIKTYRD-VCBHZJFGSA-N
XLogP44.22
TPSA103.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002176.83
LogP ≤ 544.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane with MolForge

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Related Compounds

4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59055958
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
3-methyl-4-[2-[4-[2-[2-methyl-4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N-(4-methylphenyl)-N-phenylaniline
CID 59805392
2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 74010446
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 69121329
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
methane;3-methyl-N,N-bis(4-methylphenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]aniline
CID 158838824
4-methyl-N-[4-[(E)-2-[3-methyl-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 20734404

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane?
The IUPAC name of 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane (CID 161203629) is 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane.
What is the SMILES notation for 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane?
The canonical SMILES for 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane is C.C.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2C)c(C#N)cc1/C=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1C.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[C-]#[N+]c1cc(/C=C/c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(C#N)cc1/C=C/c1ccc2c(c1)Sc1ccccc1N2c1ccccc1.
What is the InChIKey of 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane?
The InChIKey is UVHTUSVGIKTYRD-VCBHZJFGSA-N. The full InChI is InChI=1S/C54H46N4.C48H30N4S2.C48H34N4.2CH4/c1-37-8-22-48(23-9-37)57(49-24-10-38(2)11-25-49)52-30-20-43(41(5)32-52)16-18-45-35-54(56-7)46(34-47(45)36-55)19-17-44-21-31-53(33-42(44)6)58(50-26-12-39(3)13-27-50)51-28-14-40(4)15-29-51;1-50-40-31-35(24-20-33-22-26-43-47(28-33)53-45-18-10-8-16-41(45)51(43)38-12-4-2-5-13-38)37(32-49)30-36(40)25-21-34-23-27-44-48(29-34)54-46-19-11-9-17-42(46)52(44)39-14-6-3-7-15-39;1-50-48-35-39(28-22-37-24-30-46(31-25-37)51(42-14-6-2-7-15-42)43-16-8-3-9-17-43)41(36-49)34-40(48)29-23-38-26-32-47(33-27-38)52(44-18-10-4-11-19-44)45-20-12-5-13-21-45;;/h8-35H,1-6H3;2-31H;2-35H;2*1H4/b18-16+,19-17+;24-20+,25-21+;28-22+,29-23+;;.
What are the key properties of 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane?
4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane has a molecular weight of 2176.83 g/mol, XLogP of 44.22, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane is sourced from PubChem (CID 161203629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).