bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene

C77H80N10OS — CID 159844282

IUPACbis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene
SMILESC/C=C/c1cccc2c1ncn2C.C/C=C/c1cccc2c1ncn2C.C/C=C/c1cccc2cn(C)cc12.C/C=C/c1cccc2cocc12.C/C=C/c1cccc2cscc12.C/C=C/c1cccc2nn(C)cc12.C/C=C/c1cccc2nn(C)nc12
InChIInChI=1S/C12H13N.3C11H12N2.C11H10O.C11H10S.C10H11N3/c1-3-5-10-6-4-7-11-8-13(2)9-12(10)11;1-3-5-9-6-4-7-11-10(9)8-13(2)12-11;2*1-3-5-9-6-4-7-10-11(9)12-8-13(10)2;2*1-2-4-9-5-3-6-10-7-12-8-11(9)10;1-3-5-8-6-4-7-9-10(8)12-13(2)11-9/h3-9H,1-2H3;3*3-8H,1-2H3;2*2-8H,1H3;3-7H,1-2H3/b4*5-3+;2*4-2+;5-3+
InChIKeyNPCCARJNBSCIHN-RFEVADKZSA-N
MW1193.62 g/mol
LogP20.43
Rot. Bonds7

About bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene

bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene (PubChem CID 159844282) has the molecular formula C77H80N10OS and a molecular weight of 1193.62 g/mol. Its IUPAC name is bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene.

Molecular Properties

Compound Namebis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene
PubChem CID159844282
Molecular FormulaC77H80N10OS
Molecular Weight1193.62 g/mol
Exact Mass1192.62
IUPAC Namebis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene
SMILESC/C=C/c1cccc2c1ncn2C.C/C=C/c1cccc2c1ncn2C.C/C=C/c1cccc2cn(C)cc12.C/C=C/c1cccc2cocc12.C/C=C/c1cccc2cscc12.C/C=C/c1cccc2nn(C)cc12.C/C=C/c1cccc2nn(C)nc12
InChIInChI=1S/C12H13N.3C11H12N2.C11H10O.C11H10S.C10H11N3/c1-3-5-10-6-4-7-11-8-13(2)9-12(10)11;1-3-5-9-6-4-7-11-10(9)8-13(2)12-11;2*1-3-5-9-6-4-7-10-11(9)12-8-13(10)2;2*1-2-4-9-5-3-6-10-7-12-8-11(9)10;1-3-5-8-6-4-7-9-10(8)12-13(2)11-9/h3-9H,1-2H3;3*3-8H,1-2H3;2*2-8H,1H3;3-7H,1-2H3/b4*5-3+;2*4-2+;5-3+
InChIKeyNPCCARJNBSCIHN-RFEVADKZSA-N
XLogP20.43
TPSA102.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.62
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

14-[3-(3-Dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole
CID 59359476
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
CID 141041363
4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole
CID 141279806
3,9-Dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium
CID 157143661
1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine
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1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;bis(1H-indazole);1H-indole;indolizine;2H-isoindole;7H-purine;pyrazolo[1,5-a]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,4-c]pyridine
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anthracene;3-carbazol-9-yl-9-methylcarbazole;dibenzofuran;dibenzothiophene;11,12-dimethylindolo[2,3-a]carbazole;5,11-dimethylindolo[3,2-b]carbazole;1,3-diphenylbenzene;9H-fluorene;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;naphthalene;phenanthrene;pyridine;1,3,5-triazine;triphenylene
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5,6-Dimethylimidazo[2,1-b][1,3]thiazole;1,3-dimethylindazole;1,3-dimethylindole;4-methyl-1-benzofuran
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Benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine
CID 157373722

Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene?
The IUPAC name of bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene (CID 159844282) is bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene.
What is the SMILES notation for bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene?
The canonical SMILES for bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene is C/C=C/c1cccc2c1ncn2C.C/C=C/c1cccc2c1ncn2C.C/C=C/c1cccc2cn(C)cc12.C/C=C/c1cccc2cocc12.C/C=C/c1cccc2cscc12.C/C=C/c1cccc2nn(C)cc12.C/C=C/c1cccc2nn(C)nc12.
What is the InChIKey of bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene?
The InChIKey is NPCCARJNBSCIHN-RFEVADKZSA-N. The full InChI is InChI=1S/C12H13N.3C11H12N2.C11H10O.C11H10S.C10H11N3/c1-3-5-10-6-4-7-11-8-13(2)9-12(10)11;1-3-5-9-6-4-7-11-10(9)8-13(2)12-11;2*1-3-5-9-6-4-7-10-11(9)12-8-13(10)2;2*1-2-4-9-5-3-6-10-7-12-8-11(9)10;1-3-5-8-6-4-7-9-10(8)12-13(2)11-9/h3-9H,1-2H3;3*3-8H,1-2H3;2*2-8H,1H3;3-7H,1-2H3/b4*5-3+;2*4-2+;5-3+.
What are the key properties of bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene?
bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene has a molecular weight of 1193.62 g/mol, XLogP of 20.43, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-4-[(E)-prop-1-enyl]benzimidazole);2-methyl-4-[(E)-prop-1-enyl]benzotriazole;2-methyl-4-[(E)-prop-1-enyl]indazole;2-methyl-4-[(E)-prop-1-enyl]isoindole;4-[(E)-prop-1-enyl]-2-benzofuran;4-[(E)-prop-1-enyl]-2-benzothiophene is sourced from PubChem (CID 159844282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).