1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene

C237H296N8S — CID 158530983

IUPAC1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC=C(C)c1nc2ccccc2n1-c1ccccc1.CC=C(C)c1nc2ccccc2s1.CC=C(c1ccccc1)c1ccccc1.CC=Cc1cccc2ccccc12.CC=Cc1ccccc1.Cc1c2ccccc2nc2ccccc12.Cc1ccc2cc3ccccc3nc2c1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cnccn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H16.C17H16N2.C15H14.2C14H11N.C13H12.C12H10.C11H11NS.4C11H10.C9H10.3C7H8.C6H7N.C5H6N2.18C2H6/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-3-13(2)17-18-15-11-7-8-12-16(15)19(17)14-9-5-4-6-10-14;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-10-6-7-12-9-11-4-2-3-5-13(11)15-14(12)8-10;1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-8(2)11-12-9-6-4-5-7-10(9)13-11;2*1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-9-6-7-10-4-2-3-5-11(10)8-9;1-2-6-9-7-4-3-5-8-9;3*1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;18*1-2/h1-16H;3-12H,1-2H3;2-12H,1H3;2*2-9H,1H3;2-10H,1H3;1-10H;3-7H,1-2H3;4*2-8H,1H3;2-8H,1H3;3*2-6H,1H3;2-5H,1H3;2-4H,1H3;18*1-2H3
InChIKeyHNJAMQKYZLZNQR-UHFFFAOYSA-N
MW3289.10 g/mol
LogP74.15
Rot. Bonds11

About 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene

1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene (PubChem CID 158530983) has the molecular formula C237H296N8S and a molecular weight of 3289.10 g/mol. Its IUPAC name is 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene.

Molecular Properties

Compound Name1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene
PubChem CID158530983
Molecular FormulaC237H296N8S
Molecular Weight3289.10 g/mol
Exact Mass3286.31
IUPAC Name1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC=C(C)c1nc2ccccc2n1-c1ccccc1.CC=C(C)c1nc2ccccc2s1.CC=C(c1ccccc1)c1ccccc1.CC=Cc1cccc2ccccc12.CC=Cc1ccccc1.Cc1c2ccccc2nc2ccccc12.Cc1ccc2cc3ccccc3nc2c1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cnccn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H16.C17H16N2.C15H14.2C14H11N.C13H12.C12H10.C11H11NS.4C11H10.C9H10.3C7H8.C6H7N.C5H6N2.18C2H6/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-3-13(2)17-18-15-11-7-8-12-16(15)19(17)14-9-5-4-6-10-14;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-10-6-7-12-9-11-4-2-3-5-13(11)15-14(12)8-10;1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-8(2)11-12-9-6-4-5-7-10(9)13-11;2*1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-9-6-7-10-4-2-3-5-11(10)8-9;1-2-6-9-7-4-3-5-8-9;3*1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;18*1-2/h1-16H;3-12H,1-2H3;2-12H,1H3;2*2-9H,1H3;2-10H,1H3;1-10H;3-7H,1-2H3;4*2-8H,1H3;2-8H,1H3;3*2-6H,1H3;2-5H,1H3;2-4H,1H3;18*1-2H3
InChIKeyHNJAMQKYZLZNQR-UHFFFAOYSA-N
XLogP74.15
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms246
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003289.10
LogP ≤ 574.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene?
The IUPAC name of 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene (CID 158530983) is 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene.
What is the SMILES notation for 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene?
The canonical SMILES for 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene is C(=C(c1ccccc1)c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC=C(C)c1nc2ccccc2n1-c1ccccc1.CC=C(C)c1nc2ccccc2s1.CC=C(c1ccccc1)c1ccccc1.CC=Cc1cccc2ccccc12.CC=Cc1ccccc1.Cc1c2ccccc2nc2ccccc12.Cc1ccc2cc3ccccc3nc2c1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cnccn1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene?
The InChIKey is HNJAMQKYZLZNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16.C17H16N2.C15H14.2C14H11N.C13H12.C12H10.C11H11NS.4C11H10.C9H10.3C7H8.C6H7N.C5H6N2.18C2H6/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-3-13(2)17-18-15-11-7-8-12-16(15)19(17)14-9-5-4-6-10-14;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-10-6-7-12-9-11-4-2-3-5-13(11)15-14(12)8-10;1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-8(2)11-12-9-6-4-5-7-10(9)13-11;2*1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-9-6-7-10-4-2-3-5-11(10)8-9;1-2-6-9-7-4-3-5-8-9;3*1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;18*1-2/h1-16H;3-12H,1-2H3;2-12H,1H3;2*2-9H,1H3;2-10H,1H3;1-10H;3-7H,1-2H3;4*2-8H,1H3;2-8H,1H3;3*2-6H,1H3;2-5H,1H3;2-4H,1H3;18*1-2H3.
What are the key properties of 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene?
1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene has a molecular weight of 3289.10 g/mol, XLogP of 74.15, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;2-but-2-en-2-yl-1,3-benzothiazole;2-but-2-en-2-yl-1-phenylbenzimidazole;1,2-diphenylethenylbenzene;ethane;3-methylacridine;9-methylacridine;bis(1-methylnaphthalene);bis(2-methylnaphthalene);2-methylpyrazine;2-methylpyridine;1-phenylprop-1-enylbenzene;prop-1-enylbenzene;1-prop-1-enylnaphthalene;toluene is sourced from PubChem (CID 158530983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).