2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole

C43H38N6S — CID 139628346

IUPAC2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole
SMILESCCCCc1nc2c(C)sc(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c2[nH]1
InChIInChI=1S/C43H38N6S/c1-3-4-24-39-44-40-30(2)50-38(41(40)45-39)29-31-25-27-32(28-26-31)36-22-14-15-23-37(36)42-46-47-48-49(42)43(33-16-8-5-9-17-33,34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-23,25-28H,3-4,24,29H2,1-2H3,(H,44,45)
InChIKeyUABVWKUVLUFZIM-UHFFFAOYSA-N
MW670.89 g/mol
LogP10.03
Rot. Bonds11

About 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole

2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole (PubChem CID 139628346) has the molecular formula C43H38N6S and a molecular weight of 670.89 g/mol. Its IUPAC name is 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole
PubChem CID139628346
Molecular FormulaC43H38N6S
Molecular Weight670.89 g/mol
Exact Mass670.29
IUPAC Name2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole
SMILESCCCCc1nc2c(C)sc(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c2[nH]1
InChIInChI=1S/C43H38N6S/c1-3-4-24-39-44-40-30(2)50-38(41(40)45-39)29-31-25-27-32(28-26-31)36-22-14-15-23-37(36)42-46-47-48-49(42)43(33-16-8-5-9-17-33,34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-23,25-28H,3-4,24,29H2,1-2H3,(H,44,45)
InChIKeyUABVWKUVLUFZIM-UHFFFAOYSA-N
XLogP10.03
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.89
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
CID 70051467
2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium
CID 10009524
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 10509161
N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine
CID 68851238
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
CID 140986332
2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 58088897
2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile
CID 70226788
5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione
CID 67839633
2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67943952
2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole
CID 139628363
ethene;[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 91247870

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole (CID 139628346) is 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole is CCCCc1nc2c(C)sc(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c2[nH]1.
What is the InChIKey of 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is UABVWKUVLUFZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6S/c1-3-4-24-39-44-40-30(2)50-38(41(40)45-39)29-31-25-27-32(28-26-31)36-22-14-15-23-37(36)42-46-47-48-49(42)43(33-16-8-5-9-17-33,34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-23,25-28H,3-4,24,29H2,1-2H3,(H,44,45).
What are the key properties of 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole?
2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 670.89 g/mol, XLogP of 10.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 139628346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).