1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene

C76H104N12OS2 — CID 158144956

IUPAC1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene
SMILESC1=NCc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2ccccc2c1.c1ccc2ncncc2c1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cncnc1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C10H8.C8H8N2.C8H6N2.C8H6S.C7H6N2.C5H4N4.C4H4N2.C4H4O.C4H4S.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-4-5(8-2-6-1)9-3-7-4;1-2-5-4-6-3-1;2*1-2-4-5-3-1;9*1-2/h1-8H;1-4,6H,5H2,(H,9,10);1-6H;1-6H;1-5H,(H,8,9);1-3H,(H,6,7,8,9);1-4H;2*1-4H;9*1-2H3
InChIKeyFUKCYRFIZSJASU-UHFFFAOYSA-N
MW1265.88 g/mol
LogP23.67
Rot. Bonds

About 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene

1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene (PubChem CID 158144956) has the molecular formula C76H104N12OS2 and a molecular weight of 1265.88 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene.

Molecular Properties

Compound Name1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene
PubChem CID158144956
Molecular FormulaC76H104N12OS2
Molecular Weight1265.88 g/mol
Exact Mass1264.79
IUPAC Name1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene
SMILESC1=NCc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2ccccc2c1.c1ccc2ncncc2c1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cncnc1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C10H8.C8H8N2.C8H6N2.C8H6S.C7H6N2.C5H4N4.C4H4N2.C4H4O.C4H4S.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-4-5(8-2-6-1)9-3-7-4;1-2-5-4-6-3-1;2*1-2-4-5-3-1;9*1-2/h1-8H;1-4,6H,5H2,(H,9,10);1-6H;1-6H;1-5H,(H,8,9);1-3H,(H,6,7,8,9);1-4H;2*1-4H;9*1-2H3
InChIKeyFUKCYRFIZSJASU-UHFFFAOYSA-N
XLogP23.67
TPSA172.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.88
LogP ≤ 523.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

tert-butylbenzene;bis(6-tert-butyl-1H-benzimidazole);1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;piperidine
CID 157716365
bis(6-tert-butyl-1H-benzimidazole);1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;1-tert-butylpiperidine;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene
CID 165068091
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline
CID 141084873
1-(1H-benzimidazol-2-yl)-1-(furan-2-yl)-1-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyridin-2-yl-1-pyrimidin-2-yl-4-quinolin-2-yl-5-thiophen-2-yl-3H-1,3-thiazole
CID 141169766
2,6-dimethyl-1H-benzimidazole;2,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;4,6-dimethylpteridine;bis(2,6-dimethylpyridine);2,5-dimethylthiophene;methane;1,2,6-trimethylbenzimidazole;1,2,6-trimethylindole;bis(1,3-xylene)
CID 157052667
bis(1H-benzimidazole);1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indole;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
CID 157054861
benzene;bis(1-benzofuran);1-benzothiophene;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157070988
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;imidazo[1,2-a]pyridine;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;bis(1H-indazole);1H-indole;indolizine;2H-isoindole;7H-purine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 157189729
benzene;bis(1-benzofuran);1-benzothiophene;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);methane;naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157192796
Carbanide;ethane;furan;isoquinoline;1-methylimidazole;pyridine;quinoline;thiophene;hexakis(yttrium)
CID 157201939
1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157251765

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene?
The IUPAC name of 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene (CID 158144956) is 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene.
What is the SMILES notation for 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene?
The canonical SMILES for 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene is C1=NCc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2ccccc2c1.c1ccc2ncncc2c1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cncnc1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene?
The InChIKey is FUKCYRFIZSJASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C8H8N2.C8H6N2.C8H6S.C7H6N2.C5H4N4.C4H4N2.C4H4O.C4H4S.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-4-5(8-2-6-1)9-3-7-4;1-2-5-4-6-3-1;2*1-2-4-5-3-1;9*1-2/h1-8H;1-4,6H,5H2,(H,9,10);1-6H;1-6H;1-5H,(H,8,9);1-3H,(H,6,7,8,9);1-4H;2*1-4H;9*1-2H3.
What are the key properties of 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene?
1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene has a molecular weight of 1265.88 g/mol, XLogP of 23.67, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzothiophene;1,4-dihydroquinazoline;ethane;furan;naphthalene;7H-purine;pyrimidine;quinazoline;thiophene is sourced from PubChem (CID 158144956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).