6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid

C47H39N5O2 — CID 19814450

IUPAC6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
SMILESCCCc1nc2ccc(C)cc2c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C47H39N5O2/c1-3-15-42-41(44(46(53)54)40-30-32(2)24-29-43(40)48-42)31-33-25-27-34(28-26-33)38-22-13-14-23-39(38)45-49-51-52(50-45)47(35-16-7-4-8-17-35,36-18-9-5-10-19-36)37-20-11-6-12-21-37/h4-14,16-30H,3,15,31H2,1-2H3,(H,53,54)
InChIKeyYIRVYTZYLLWNDJ-UHFFFAOYSA-N
MW705.86 g/mol
LogP9.95
Rot. Bonds11

About 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid

6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid (PubChem CID 19814450) has the molecular formula C47H39N5O2 and a molecular weight of 705.86 g/mol. Its IUPAC name is 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
PubChem CID19814450
Molecular FormulaC47H39N5O2
Molecular Weight705.86 g/mol
Exact Mass705.31
IUPAC Name6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
SMILESCCCc1nc2ccc(C)cc2c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C47H39N5O2/c1-3-15-42-41(44(46(53)54)40-30-32(2)24-29-43(40)48-42)31-33-25-27-34(28-26-33)38-22-13-14-23-39(38)45-49-51-52(50-45)47(35-16-7-4-8-17-35,36-18-9-5-10-19-36)37-20-11-6-12-21-37/h4-14,16-30H,3,15,31H2,1-2H3,(H,53,54)
InChIKeyYIRVYTZYLLWNDJ-UHFFFAOYSA-N
XLogP9.95
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid (CID 19814450) is 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid is CCCc1nc2ccc(C)cc2c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid?
The InChIKey is YIRVYTZYLLWNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N5O2/c1-3-15-42-41(44(46(53)54)40-30-32(2)24-29-43(40)48-42)31-33-25-27-34(28-26-33)38-22-13-14-23-39(38)45-49-51-52(50-45)47(35-16-7-4-8-17-35,36-18-9-5-10-19-36)37-20-11-6-12-21-37/h4-14,16-30H,3,15,31H2,1-2H3,(H,53,54).
What are the key properties of 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid?
6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid has a molecular weight of 705.86 g/mol, XLogP of 9.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 19814450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).