2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine

C43H37N7 — CID 54428676

IUPAC2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
SMILESCCCc1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H37N7/c1-2-14-41-45-39-28-27-36(44)29-40(39)49(41)30-31-23-25-32(26-24-31)37-21-12-13-22-38(37)42-46-47-48-50(42)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-13,15-29H,2,14,30,44H2,1H3
InChIKeyWFYFVJPMTJPMED-UHFFFAOYSA-N
MW651.82 g/mol
LogP8.78
Rot. Bonds10

About 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine

2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine (PubChem CID 54428676) has the molecular formula C43H37N7 and a molecular weight of 651.82 g/mol. Its IUPAC name is 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine.

Molecular Properties

Compound Name2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
PubChem CID54428676
Molecular FormulaC43H37N7
Molecular Weight651.82 g/mol
Exact Mass651.31
IUPAC Name2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
SMILESCCCc1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H37N7/c1-2-14-41-45-39-28-27-36(44)29-40(39)49(41)30-31-23-25-32(26-24-31)37-21-12-13-22-38(37)42-46-47-48-50(42)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-13,15-29H,2,14,30,44H2,1H3
InChIKeyWFYFVJPMTJPMED-UHFFFAOYSA-N
XLogP8.78
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.82
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole
CID 139628363
5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70052454
2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67943952
1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol
CID 160928659
2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19106917
2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67909979
ethyl 2-propyl-5-(1-sulfanylethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 86688798
2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
CID 19002114
6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 15233930
[5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 67885369
2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131718095
1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one
CID 67910322

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?
The IUPAC name of 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine (CID 54428676) is 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine.
What is the SMILES notation for 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?
The canonical SMILES for 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine is CCCc1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?
The InChIKey is WFYFVJPMTJPMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N7/c1-2-14-41-45-39-28-27-36(44)29-40(39)49(41)30-31-23-25-32(26-24-31)37-21-12-13-22-38(37)42-46-47-48-50(42)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-13,15-29H,2,14,30,44H2,1H3.
What are the key properties of 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?
2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine has a molecular weight of 651.82 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine is sourced from PubChem (CID 54428676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).