10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene

C34H32N8S — CID 19964657

IUPAC10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
SMILESCCCCc1nc2c(C)cc(-c3cn4c5c(sc4n3)CCC5)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H32N8S/c1-3-4-12-31-36-32-21(2)17-24(27-20-42-28-10-7-11-30(28)43-34(42)35-27)18-29(32)41(31)19-22-13-15-23(16-14-22)25-8-5-6-9-26(25)33-37-39-40-38-33/h5-6,8-9,13-18,20H,3-4,7,10-12,19H2,1-2H3,(H,37,38,39,40)
InChIKeyZYFBYYZDBUTJLD-UHFFFAOYSA-N
MW584.75 g/mol
LogP7.45
Rot. Bonds8

About 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene

10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene (PubChem CID 19964657) has the molecular formula C34H32N8S and a molecular weight of 584.75 g/mol. Its IUPAC name is 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene.

Molecular Properties

Compound Name10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
PubChem CID19964657
Molecular FormulaC34H32N8S
Molecular Weight584.75 g/mol
Exact Mass584.25
IUPAC Name10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
SMILESCCCCc1nc2c(C)cc(-c3cn4c5c(sc4n3)CCC5)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H32N8S/c1-3-4-12-31-36-32-21(2)17-24(27-20-42-28-10-7-11-30(28)43-34(42)35-27)18-29(32)41(31)19-22-13-15-23(16-14-22)25-8-5-6-9-26(25)33-37-39-40-38-33/h5-6,8-9,13-18,20H,3-4,7,10-12,19H2,1-2H3,(H,37,38,39,40)
InChIKeyZYFBYYZDBUTJLD-UHFFFAOYSA-N
XLogP7.45
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The IUPAC name of 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene (CID 19964657) is 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene.
What is the SMILES notation for 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The canonical SMILES for 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene is CCCCc1nc2c(C)cc(-c3cn4c5c(sc4n3)CCC5)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The InChIKey is ZYFBYYZDBUTJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8S/c1-3-4-12-31-36-32-21(2)17-24(27-20-42-28-10-7-11-30(28)43-34(42)35-27)18-29(32)41(31)19-22-13-15-23(16-14-22)25-8-5-6-9-26(25)33-37-39-40-38-33/h5-6,8-9,13-18,20H,3-4,7,10-12,19H2,1-2H3,(H,37,38,39,40).
What are the key properties of 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene has a molecular weight of 584.75 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene is sourced from PubChem (CID 19964657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).