1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine

C111H162N12O2S3 — CID 157437168

IUPAC1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CN1CCOc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCS2.c1ccc2cnccc2c1.c1ccc2nnccc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cncnc1
InChIInChI=1S/C9H11NO.C9H7N.C8H6N2.C8H8S.C8H6S.C7H6N2.C7H5NS.C6H4N2O.C5H5N.C4H4N2.10C4H10/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5-3-1;1-2-5-4-6-3-1;10*1-4(2)3/h2-5H,6-7H2,1H3;1-7H;1-6H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;1-4H;1-5H;1-4H;10*4H,1-3H3
InChIKeyBRFZDLKYPDILAI-UHFFFAOYSA-N
MW1792.80 g/mol
LogP33.88
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine

1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine (PubChem CID 157437168) has the molecular formula C111H162N12O2S3 and a molecular weight of 1792.80 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine
PubChem CID157437168
Molecular FormulaC111H162N12O2S3
Molecular Weight1792.80 g/mol
Exact Mass1791.21
IUPAC Name1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CN1CCOc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCS2.c1ccc2cnccc2c1.c1ccc2nnccc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cncnc1
InChIInChI=1S/C9H11NO.C9H7N.C8H6N2.C8H8S.C8H6S.C7H6N2.C7H5NS.C6H4N2O.C5H5N.C4H4N2.10C4H10/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5-3-1;1-2-5-4-6-3-1;10*1-4(2)3/h2-5H,6-7H2,1H3;1-7H;1-6H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;1-4H;1-5H;1-4H;10*4H,1-3H3
InChIKeyBRFZDLKYPDILAI-UHFFFAOYSA-N
XLogP33.88
TPSA170.30 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.80
LogP ≤ 533.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine (CID 157437168) is 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CN1CCOc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCS2.c1ccc2cnccc2c1.c1ccc2nnccc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cncnc1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine?
The InChIKey is BRFZDLKYPDILAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C9H7N.C8H6N2.C8H8S.C8H6S.C7H6N2.C7H5NS.C6H4N2O.C5H5N.C4H4N2.10C4H10/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5-3-1;1-2-5-4-6-3-1;10*1-4(2)3/h2-5H,6-7H2,1H3;1-7H;1-6H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;1-4H;1-5H;1-4H;10*4H,1-3H3.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine?
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine has a molecular weight of 1792.80 g/mol, XLogP of 33.88, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine is sourced from PubChem (CID 157437168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).