3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine

C45H39N7 — CID 67812227

IUPAC3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine
SMILESCCCCc1nc(-c2cccnc2)cn1Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H39N7/c1-2-3-26-43-47-42(36-19-16-29-46-31-36)33-51(43)32-34-27-28-40(35-17-8-4-9-18-35)41(30-34)44-48-49-50-52(44)45(37-20-10-5-11-21-37,38-22-12-6-13-23-38)39-24-14-7-15-25-39/h4-25,27-31,33H,2-3,26,32H2,1H3
InChIKeyZMJNLCRPLVDFQN-UHFFFAOYSA-N
MW677.86 g/mol
LogP9.50
Rot. Bonds12

About 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine

3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine (PubChem CID 67812227) has the molecular formula C45H39N7 and a molecular weight of 677.86 g/mol. Its IUPAC name is 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine
PubChem CID67812227
Molecular FormulaC45H39N7
Molecular Weight677.86 g/mol
Exact Mass677.33
IUPAC Name3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine
SMILESCCCCc1nc(-c2cccnc2)cn1Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H39N7/c1-2-3-26-43-47-42(36-19-16-29-46-31-36)33-51(43)32-34-27-28-40(35-17-8-4-9-18-35)41(30-34)44-48-49-50-52(44)45(37-20-10-5-11-21-37,38-22-12-6-13-23-38)39-24-14-7-15-25-39/h4-25,27-31,33H,2-3,26,32H2,1H3
InChIKeyZMJNLCRPLVDFQN-UHFFFAOYSA-N
XLogP9.50
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine with MolForge

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Related Compounds

3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid
CID 67813480
2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 58088897
2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine
CID 10372378
2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium
CID 67778792
methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate
CID 10485211
tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate
CID 19932973
methyl 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
CID 10372902
2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67943952
methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
CID 10462794
methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 10372993
methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 10509161

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine?
The IUPAC name of 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine (CID 67812227) is 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine.
What is the SMILES notation for 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine?
The canonical SMILES for 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine is CCCCc1nc(-c2cccnc2)cn1Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine?
The InChIKey is ZMJNLCRPLVDFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N7/c1-2-3-26-43-47-42(36-19-16-29-46-31-36)33-51(43)32-34-27-28-40(35-17-8-4-9-18-35)41(30-34)44-48-49-50-52(44)45(37-20-10-5-11-21-37,38-22-12-6-13-23-38)39-24-14-7-15-25-39/h4-25,27-31,33H,2-3,26,32H2,1H3.
What are the key properties of 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine?
3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine has a molecular weight of 677.86 g/mol, XLogP of 9.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]pyridine is sourced from PubChem (CID 67812227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).