1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene

C62H76N8 — CID 159841710

IUPAC1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene
SMILESCCCCn1cccc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1nc2ccccc2[nH]1.Cc1ncccn1
InChIInChI=1S/C8H8N2.C8H13N.2C8H10.C7H8.3C6H7N.C5H6N2/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-3-6-9-7-4-5-8-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3,(H,9,10);4-5,7-8H,2-3,6H2,1H3;2*3-6H,1-2H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
InChIKeyNOTJTJWLENAKTB-UHFFFAOYSA-N
MW933.35 g/mol
LogP15.72
Rot. Bonds3

About 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene

1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene (PubChem CID 159841710) has the molecular formula C62H76N8 and a molecular weight of 933.35 g/mol. Its IUPAC name is 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene
PubChem CID159841710
Molecular FormulaC62H76N8
Molecular Weight933.35 g/mol
Exact Mass932.62
IUPAC Name1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene
SMILESCCCCn1cccc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1nc2ccccc2[nH]1.Cc1ncccn1
InChIInChI=1S/C8H8N2.C8H13N.2C8H10.C7H8.3C6H7N.C5H6N2/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-3-6-9-7-4-5-8-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3,(H,9,10);4-5,7-8H,2-3,6H2,1H3;2*3-6H,1-2H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
InChIKeyNOTJTJWLENAKTB-UHFFFAOYSA-N
XLogP15.72
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.35
LogP ≤ 515.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene?
The IUPAC name of 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene (CID 159841710) is 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene is CCCCn1cccc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1nc2ccccc2[nH]1.Cc1ncccn1.
What is the InChIKey of 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene?
The InChIKey is NOTJTJWLENAKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C8H13N.2C8H10.C7H8.3C6H7N.C5H6N2/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-3-6-9-7-4-5-8-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3,(H,9,10);4-5,7-8H,2-3,6H2,1H3;2*3-6H,1-2H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3.
What are the key properties of 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene?
1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene has a molecular weight of 933.35 g/mol, XLogP of 15.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 159841710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).