2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline

C140H79F19N18O3 — CID 159097239

IUPAC2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline
SMILESFC(F)(F)c1ccc(-c2nnc(-c3ccc(N(c4ccc(-c5nnc(-c6ccc(C(F)(F)F)cc6)o5)cc4)c4ccc(-c5nnc(-c6ccc(C(F)(F)F)cc6)o5)cc4)cc3)o2)cc1.Fc1c(F)c(F)c(N(c2ccc(-c3ccc(N(c4c(F)c(F)c(F)c(F)c4F)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)c(F)c1F.[C-]#[N+]C(C#N)(c1cc(C(C#N)([N+]#[C-])N(c2ccccc2)c2ccccc2)cc(C(C#N)([N+]#[C-])N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H33N9.C45H24F9N7O3.C44H22F10N2/c1-55-49(37-52,58(43-22-10-4-11-23-43)44-24-12-5-13-25-44)40-34-41(50(38-53,56-2)59(45-26-14-6-15-27-45)46-28-16-7-17-29-46)36-42(35-40)51(39-54,57-3)60(47-30-18-8-19-31-47)48-32-20-9-21-33-48;46-43(47,48)31-13-1-25(2-14-31)37-55-58-40(62-37)28-7-19-34(20-8-28)61(35-21-9-29(10-22-35)41-59-56-38(63-41)26-3-15-32(16-4-26)44(49,50)51)36-23-11-30(12-24-36)42-60-57-39(64-42)27-5-17-33(18-6-27)45(52,53)54;45-33-35(47)39(51)43(40(52)36(33)48)55(31-13-5-9-25-7-1-3-11-29(25)31)27-19-15-23(16-20-27)24-17-21-28(22-18-24)56(32-14-6-10-26-8-2-4-12-30(26)32)44-41(53)37(49)34(46)38(50)42(44)54/h4-36H;1-24H;1-22H
InChIKeyKCUZENGKPNCJAJ-UHFFFAOYSA-N
MW2422.26 g/mol
LogP39.34
Rot. Bonds28

About 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline

2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline (PubChem CID 159097239) has the molecular formula C140H79F19N18O3 and a molecular weight of 2422.26 g/mol. Its IUPAC name is 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline.

Molecular Properties

Compound Name2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline
PubChem CID159097239
Molecular FormulaC140H79F19N18O3
Molecular Weight2422.26 g/mol
Exact Mass2420.63
IUPAC Name2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline
SMILESFC(F)(F)c1ccc(-c2nnc(-c3ccc(N(c4ccc(-c5nnc(-c6ccc(C(F)(F)F)cc6)o5)cc4)c4ccc(-c5nnc(-c6ccc(C(F)(F)F)cc6)o5)cc4)cc3)o2)cc1.Fc1c(F)c(F)c(N(c2ccc(-c3ccc(N(c4c(F)c(F)c(F)c(F)c4F)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)c(F)c1F.[C-]#[N+]C(C#N)(c1cc(C(C#N)([N+]#[C-])N(c2ccccc2)c2ccccc2)cc(C(C#N)([N+]#[C-])N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H33N9.C45H24F9N7O3.C44H22F10N2/c1-55-49(37-52,58(43-22-10-4-11-23-43)44-24-12-5-13-25-44)40-34-41(50(38-53,56-2)59(45-26-14-6-15-27-45)46-28-16-7-17-29-46)36-42(35-40)51(39-54,57-3)60(47-30-18-8-19-31-47)48-32-20-9-21-33-48;46-43(47,48)31-13-1-25(2-14-31)37-55-58-40(62-37)28-7-19-34(20-8-28)61(35-21-9-29(10-22-35)41-59-56-38(63-41)26-3-15-32(16-4-26)44(49,50)51)36-23-11-30(12-24-36)42-60-57-39(64-42)27-5-17-33(18-6-27)45(52,53)54;45-33-35(47)39(51)43(40(52)36(33)48)55(31-13-5-9-25-7-1-3-11-29(25)31)27-19-15-23(16-20-27)24-17-21-28(22-18-24)56(32-14-6-10-26-8-2-4-12-30(26)32)44-41(53)37(49)34(46)38(50)42(44)54/h4-36H;1-24H;1-22H
InChIKeyKCUZENGKPNCJAJ-UHFFFAOYSA-N
XLogP39.34
TPSA220.65 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002422.26
LogP ≤ 539.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline?
The IUPAC name of 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline (CID 159097239) is 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline.
What is the SMILES notation for 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline?
The canonical SMILES for 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline is FC(F)(F)c1ccc(-c2nnc(-c3ccc(N(c4ccc(-c5nnc(-c6ccc(C(F)(F)F)cc6)o5)cc4)c4ccc(-c5nnc(-c6ccc(C(F)(F)F)cc6)o5)cc4)cc3)o2)cc1.Fc1c(F)c(F)c(N(c2ccc(-c3ccc(N(c4c(F)c(F)c(F)c(F)c4F)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)c(F)c1F.[C-]#[N+]C(C#N)(c1cc(C(C#N)([N+]#[C-])N(c2ccccc2)c2ccccc2)cc(C(C#N)([N+]#[C-])N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline?
The InChIKey is KCUZENGKPNCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N9.C45H24F9N7O3.C44H22F10N2/c1-55-49(37-52,58(43-22-10-4-11-23-43)44-24-12-5-13-25-44)40-34-41(50(38-53,56-2)59(45-26-14-6-15-27-45)46-28-16-7-17-29-46)36-42(35-40)51(39-54,57-3)60(47-30-18-8-19-31-47)48-32-20-9-21-33-48;46-43(47,48)31-13-1-25(2-14-31)37-55-58-40(62-37)28-7-19-34(20-8-28)61(35-21-9-29(10-22-35)41-59-56-38(63-41)26-3-15-32(16-4-26)44(49,50)51)36-23-11-30(12-24-36)42-60-57-39(64-42)27-5-17-33(18-6-27)45(52,53)54;45-33-35(47)39(51)43(40(52)36(33)48)55(31-13-5-9-25-7-1-3-11-29(25)31)27-19-15-23(16-20-27)24-17-21-28(22-18-24)56(32-14-6-10-26-8-2-4-12-30(26)32)44-41(53)37(49)34(46)38(50)42(44)54/h4-36H;1-24H;1-22H.
What are the key properties of 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline?
2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline has a molecular weight of 2422.26 g/mol, XLogP of 39.34, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[cyano-isocyano-(N-phenylanilino)methyl]phenyl]-2-isocyano-2-(N-phenylanilino)acetonitrile;N-[4-[4-(2,3,4,5,6-pentafluoro-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-amine;4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline is sourced from PubChem (CID 159097239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).