[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol

C48H43N5O — CID 19814444

IUPAC[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol
SMILESCCCCc1nc2ccc(C)cc2c(CO)c1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C48H43N5O/c1-3-4-24-45-43(44(33-54)42-31-34(2)25-30-46(42)49-45)32-35-26-28-36(29-27-35)40-22-14-15-23-41(40)47-50-52-53(51-47)48(37-16-8-5-9-17-37,38-18-10-6-11-19-38)39-20-12-7-13-21-39/h5-23,25-31,54H,3-4,24,32-33H2,1-2H3
InChIKeyYULKJDKWOCUVGA-UHFFFAOYSA-N
MW705.91 g/mol
LogP10.13
Rot. Bonds12

About [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol

[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol (PubChem CID 19814444) has the molecular formula C48H43N5O and a molecular weight of 705.91 g/mol. Its IUPAC name is [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol
PubChem CID19814444
Molecular FormulaC48H43N5O
Molecular Weight705.91 g/mol
Exact Mass705.35
IUPAC Name[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol
SMILESCCCCc1nc2ccc(C)cc2c(CO)c1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C48H43N5O/c1-3-4-24-45-43(44(33-54)42-31-34(2)25-30-46(42)49-45)32-35-26-28-36(29-27-35)40-22-14-15-23-41(40)47-50-52-53(51-47)48(37-16-8-5-9-17-37,38-18-10-6-11-19-38)39-20-12-7-13-21-39/h5-23,25-31,54H,3-4,24,32-33H2,1-2H3
InChIKeyYULKJDKWOCUVGA-UHFFFAOYSA-N
XLogP10.13
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 510.13
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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Related Compounds

6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814450
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole
CID 10054317
2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide
CID 57236522
2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde
CID 87588272
5-(5-methyl-2-phenylphenyl)-2-trityltetrazole
CID 67300435
5-[2-[4-[[2-butyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2-trityltetrazole
CID 71653011
4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 67921412
[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol
CID 67662718
6-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814451
ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 10259262
methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
CID 67756670

Frequently Asked Questions

What is the IUPAC name of [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol?
The IUPAC name of [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol (CID 19814444) is [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol.
What is the SMILES notation for [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol?
The canonical SMILES for [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol is CCCCc1nc2ccc(C)cc2c(CO)c1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol?
The InChIKey is YULKJDKWOCUVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N5O/c1-3-4-24-45-43(44(33-54)42-31-34(2)25-30-46(42)49-45)32-35-26-28-36(29-27-35)40-22-14-15-23-41(40)47-50-52-53(51-47)48(37-16-8-5-9-17-37,38-18-10-6-11-19-38)39-20-12-7-13-21-39/h5-23,25-31,54H,3-4,24,32-33H2,1-2H3.
What are the key properties of [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol?
[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol has a molecular weight of 705.91 g/mol, XLogP of 10.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol is sourced from PubChem (CID 19814444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).