3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

C44H36ClN9 — CID 15228251

IUPAC3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2nn(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Cl)c2c1
InChIInChI=1S/C44H36ClN9/c1-4-39-47-40-29(2)26-30(3)46-43(40)52(39)28-31-24-25-37-36(27-31)41(45)53(49-37)38-23-15-14-22-35(38)42-48-51-54(50-42)44(32-16-8-5-9-17-32,33-18-10-6-11-19-33)34-20-12-7-13-21-34/h5-27H,4,28H2,1-3H3
InChIKeyINOPZVZMRYUBDC-UHFFFAOYSA-N
MW726.29 g/mol
LogP9.14
Rot. Bonds9

About 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (PubChem CID 15228251) has the molecular formula C44H36ClN9 and a molecular weight of 726.29 g/mol. Its IUPAC name is 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
PubChem CID15228251
Molecular FormulaC44H36ClN9
Molecular Weight726.29 g/mol
Exact Mass725.28
IUPAC Name3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2nn(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Cl)c2c1
InChIInChI=1S/C44H36ClN9/c1-4-39-47-40-29(2)26-30(3)46-43(40)52(39)28-31-24-25-37-36(27-31)41(45)53(49-37)38-23-15-14-22-35(38)42-48-51-54(50-42)44(32-16-8-5-9-17-32,33-18-10-6-11-19-33)34-20-12-7-13-21-34/h5-27H,4,28H2,1-3H3
InChIKeyINOPZVZMRYUBDC-UHFFFAOYSA-N
XLogP9.14
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.29
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?
The IUPAC name of 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (CID 15228251) is 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2nn(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Cl)c2c1.
What is the InChIKey of 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?
The InChIKey is INOPZVZMRYUBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36ClN9/c1-4-39-47-40-29(2)26-30(3)46-43(40)52(39)28-31-24-25-37-36(27-31)41(45)53(49-37)38-23-15-14-22-35(38)42-48-51-54(50-42)44(32-16-8-5-9-17-32,33-18-10-6-11-19-33)34-20-12-7-13-21-34/h5-27H,4,28H2,1-3H3.
What are the key properties of 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?
3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine has a molecular weight of 726.29 g/mol, XLogP of 9.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-2-[2-(2-trityltetrazol-5-yl)phenyl]indazol-5-yl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 15228251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).