3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine

C40H32IN5O — CID 15171358

IUPAC3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine
SMILESCc1cc(OCc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c(I)c(C)n1
InChIInChI=1S/C40H32IN5O/c1-28-26-37(38(41)29(2)42-28)47-27-30-22-24-31(25-23-30)35-20-12-13-21-36(35)39-43-45-46(44-39)40(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-26H,27H2,1-2H3
InChIKeyKRFMOCICPBWRTA-UHFFFAOYSA-N
MW725.63 g/mol
LogP9.04
Rot. Bonds9

About 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine

3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine (PubChem CID 15171358) has the molecular formula C40H32IN5O and a molecular weight of 725.63 g/mol. Its IUPAC name is 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine.

Molecular Properties

Compound Name3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine
PubChem CID15171358
Molecular FormulaC40H32IN5O
Molecular Weight725.63 g/mol
Exact Mass725.17
IUPAC Name3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine
SMILESCc1cc(OCc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c(I)c(C)n1
InChIInChI=1S/C40H32IN5O/c1-28-26-37(38(41)29(2)42-28)47-27-30-22-24-31(25-23-30)35-20-12-13-21-36(35)39-43-45-46(44-39)40(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-26H,27H2,1-2H3
InChIKeyKRFMOCICPBWRTA-UHFFFAOYSA-N
XLogP9.04
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.63
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine?
The IUPAC name of 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine (CID 15171358) is 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine.
What is the SMILES notation for 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine?
The canonical SMILES for 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine is Cc1cc(OCc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c(I)c(C)n1.
What is the InChIKey of 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine?
The InChIKey is KRFMOCICPBWRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32IN5O/c1-28-26-37(38(41)29(2)42-28)47-27-30-22-24-31(25-23-30)35-20-12-13-21-36(35)39-43-45-46(44-39)40(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-26H,27H2,1-2H3.
What are the key properties of 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine?
3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine has a molecular weight of 725.63 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine is sourced from PubChem (CID 15171358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).