4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline

C33H31N7 — CID 170434307

IUPAC4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline
SMILESCC(C)(C)c1cn(-c2ccc(N)cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1
InChIInChI=1S/C33H31N7/c1-32(2,3)30-22-39(23-35-30)29-20-19-27(34)21-28(29)31-36-38-40(37-31)33(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-23H,34H2,1-3H3
InChIKeyOPOIJNWLTMOTAP-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.25
Rot. Bonds6

About 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline

4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline (PubChem CID 170434307) has the molecular formula C33H31N7 and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline
PubChem CID170434307
Molecular FormulaC33H31N7
Molecular Weight525.66 g/mol
Exact Mass525.26
IUPAC Name4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline
SMILESCC(C)(C)c1cn(-c2ccc(N)cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1
InChIInChI=1S/C33H31N7/c1-32(2,3)30-22-39(23-35-30)29-20-19-27(34)21-28(29)31-36-38-40(37-31)33(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-23H,34H2,1-3H3
InChIKeyOPOIJNWLTMOTAP-UHFFFAOYSA-N
XLogP6.25
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline?
The IUPAC name of 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline (CID 170434307) is 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline.
What is the SMILES notation for 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline?
The canonical SMILES for 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline is CC(C)(C)c1cn(-c2ccc(N)cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1.
What is the InChIKey of 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline?
The InChIKey is OPOIJNWLTMOTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7/c1-32(2,3)30-22-39(23-35-30)29-20-19-27(34)21-28(29)31-36-38-40(37-31)33(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-23H,34H2,1-3H3.
What are the key properties of 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline?
4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline has a molecular weight of 525.66 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylimidazol-1-yl)-3-(2-trityltetrazol-5-yl)aniline is sourced from PubChem (CID 170434307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).