bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine

C38H54N8 — CID 157066901

IUPACbis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine
SMILESCC(C)C.CC(C)C.CC(C)c1nc2ccccc2n1-c1ccccc1.CC(C)n1cnnc1.c1ccncc1.c1cncnc1
InChIInChI=1S/C16H16N2.C5H9N3.C5H5N.C4H4N2.2C4H10/c1-12(2)16-17-14-10-6-7-11-15(14)18(16)13-8-4-3-5-9-13;1-5(2)8-3-6-7-4-8;1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-4(2)3/h3-12H,1-2H3;3-5H,1-2H3;1-5H;1-4H;2*4H,1-3H3
InChIKeyABZCLSVYWNBJRB-UHFFFAOYSA-N
MW622.91 g/mol
LogP9.89
Rot. Bonds3

About bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine

bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine (PubChem CID 157066901) has the molecular formula C38H54N8 and a molecular weight of 622.91 g/mol. Its IUPAC name is bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine.

Molecular Properties

Compound Namebis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine
PubChem CID157066901
Molecular FormulaC38H54N8
Molecular Weight622.91 g/mol
Exact Mass622.45
IUPAC Namebis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine
SMILESCC(C)C.CC(C)C.CC(C)c1nc2ccccc2n1-c1ccccc1.CC(C)n1cnnc1.c1ccncc1.c1cncnc1
InChIInChI=1S/C16H16N2.C5H9N3.C5H5N.C4H4N2.2C4H10/c1-12(2)16-17-14-10-6-7-11-15(14)18(16)13-8-4-3-5-9-13;1-5(2)8-3-6-7-4-8;1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-4(2)3/h3-12H,1-2H3;3-5H,1-2H3;1-5H;1-4H;2*4H,1-3H3
InChIKeyABZCLSVYWNBJRB-UHFFFAOYSA-N
XLogP9.89
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.91
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine?
The IUPAC name of bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine (CID 157066901) is bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine.
What is the SMILES notation for bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine?
The canonical SMILES for bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine is CC(C)C.CC(C)C.CC(C)c1nc2ccccc2n1-c1ccccc1.CC(C)n1cnnc1.c1ccncc1.c1cncnc1.
What is the InChIKey of bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine?
The InChIKey is ABZCLSVYWNBJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2.C5H9N3.C5H5N.C4H4N2.2C4H10/c1-12(2)16-17-14-10-6-7-11-15(14)18(16)13-8-4-3-5-9-13;1-5(2)8-3-6-7-4-8;1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-4(2)3/h3-12H,1-2H3;3-5H,1-2H3;1-5H;1-4H;2*4H,1-3H3.
What are the key properties of bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine?
bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine has a molecular weight of 622.91 g/mol, XLogP of 9.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropane);1-phenyl-2-propan-2-ylbenzimidazole;4-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine is sourced from PubChem (CID 157066901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).