2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole

C144H142N12O3S2 — CID 157105601

IUPAC2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole
SMILESC.C.CCC=CCOC.Cc1ccc(-c2nnc(-c3ccc(C)cc3)n2C)cc1.Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(C)cc21.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1-2.Cc1nnc(C)n1C.Cc1nnc(C)o1.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2ccc(C)s2)CC(/C=C/c2ccc(C)s2)=C1
InChIInChI=1S/2C27H20.C23H18N2S2.C17H17N3.C17H18.C16H14N2O.C6H12O.C5H9N3.C4H6N2O.2CH4/c1-17-11-13-21-19-7-3-5-9-23(19)27(25(21)15-17)24-10-6-4-8-20(24)22-14-12-18(2)16-26(22)27;1-17-11-13-21-22-14-12-18(2)16-26(22)27(25(21)15-17)23-9-5-3-7-19(23)20-8-4-6-10-24(20)27;1-16-4-8-21(26-16)10-6-18-12-19(7-11-22-9-5-17(2)27-22)14-20(13-18)23(15-24)25-3;1-12-4-8-14(9-5-12)16-18-19-17(20(16)3)15-10-6-13(2)7-11-15;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14;1-3-4-5-6-7-2;1-4-6-7-5(2)8(4)3;1-3-5-6-4(2)7-3;;/h2*3-16H,1-2H3;4-11,13-14H,12H2,1-2H3;4-11H,1-3H3;5-10H,1-4H3;3-10H,1-2H3;4-5H,3,6H2,1-2H3;1-3H3;1-2H3;2*1H4/b;;10-6+,11-7+;;;;;;;;
InChIKeyAGGMJENMTOFPHX-YGCBKRLGSA-N
MW2152.93 g/mol
LogP36.79
Rot. Bonds11

About 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole

2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole (PubChem CID 157105601) has the molecular formula C144H142N12O3S2 and a molecular weight of 2152.93 g/mol. Its IUPAC name is 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole.

Molecular Properties

Compound Name2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole
PubChem CID157105601
Molecular FormulaC144H142N12O3S2
Molecular Weight2152.93 g/mol
Exact Mass2151.08
IUPAC Name2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole
SMILESC.C.CCC=CCOC.Cc1ccc(-c2nnc(-c3ccc(C)cc3)n2C)cc1.Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(C)cc21.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1-2.Cc1nnc(C)n1C.Cc1nnc(C)o1.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2ccc(C)s2)CC(/C=C/c2ccc(C)s2)=C1
InChIInChI=1S/2C27H20.C23H18N2S2.C17H17N3.C17H18.C16H14N2O.C6H12O.C5H9N3.C4H6N2O.2CH4/c1-17-11-13-21-19-7-3-5-9-23(19)27(25(21)15-17)24-10-6-4-8-20(24)22-14-12-18(2)16-26(22)27;1-17-11-13-21-22-14-12-18(2)16-26(22)27(25(21)15-17)23-9-5-3-7-19(23)20-8-4-6-10-24(20)27;1-16-4-8-21(26-16)10-6-18-12-19(7-11-22-9-5-17(2)27-22)14-20(13-18)23(15-24)25-3;1-12-4-8-14(9-5-12)16-18-19-17(20(16)3)15-10-6-13(2)7-11-15;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14;1-3-4-5-6-7-2;1-4-6-7-5(2)8(4)3;1-3-5-6-4(2)7-3;;/h2*3-16H,1-2H3;4-11,13-14H,12H2,1-2H3;4-11H,1-3H3;5-10H,1-4H3;3-10H,1-2H3;4-5H,3,6H2,1-2H3;1-3H3;1-2H3;2*1H4/b;;10-6+,11-7+;;;;;;;;
InChIKeyAGGMJENMTOFPHX-YGCBKRLGSA-N
XLogP36.79
TPSA176.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002152.93
LogP ≤ 536.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole?
The IUPAC name of 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole (CID 157105601) is 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole.
What is the SMILES notation for 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole?
The canonical SMILES for 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole is C.C.CCC=CCOC.Cc1ccc(-c2nnc(-c3ccc(C)cc3)n2C)cc1.Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(C)cc21.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1-2.Cc1nnc(C)n1C.Cc1nnc(C)o1.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2ccc(C)s2)CC(/C=C/c2ccc(C)s2)=C1.
What is the InChIKey of 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole?
The InChIKey is AGGMJENMTOFPHX-YGCBKRLGSA-N. The full InChI is InChI=1S/2C27H20.C23H18N2S2.C17H17N3.C17H18.C16H14N2O.C6H12O.C5H9N3.C4H6N2O.2CH4/c1-17-11-13-21-19-7-3-5-9-23(19)27(25(21)15-17)24-10-6-4-8-20(24)22-14-12-18(2)16-26(22)27;1-17-11-13-21-22-14-12-18(2)16-26(22)27(25(21)15-17)23-9-5-3-7-19(23)20-8-4-6-10-24(20)27;1-16-4-8-21(26-16)10-6-18-12-19(7-11-22-9-5-17(2)27-22)14-20(13-18)23(15-24)25-3;1-12-4-8-14(9-5-12)16-18-19-17(20(16)3)15-10-6-13(2)7-11-15;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14;1-3-4-5-6-7-2;1-4-6-7-5(2)8(4)3;1-3-5-6-4(2)7-3;;/h2*3-16H,1-2H3;4-11,13-14H,12H2,1-2H3;4-11H,1-3H3;5-10H,1-4H3;3-10H,1-2H3;4-5H,3,6H2,1-2H3;1-3H3;1-2H3;2*1H4/b;;10-6+,11-7+;;;;;;;;.
What are the key properties of 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole?
2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole has a molecular weight of 2152.93 g/mol, XLogP of 36.79, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;2,5-dimethyl-1,3,4-oxadiazole;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];methane;1-methoxypent-2-ene;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;2,7,9,9-tetramethylfluorene;3,4,5-trimethyl-1,2,4-triazole is sourced from PubChem (CID 157105601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).