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

C73H61N10+ — CID 71653011

IUPAC5-[2-[4-[[2-butyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2-trityltetrazole
SMILESCCCCc1n(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)cc[n+]1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C73H61N10/c1-2-3-42-69-80(53-55-43-47-57(48-44-55)65-38-22-24-40-67(65)70-74-78-82(76-70)72(59-26-10-4-11-27-59,60-28-12-5-13-29-60)61-30-14-6-15-31-61)51-52-81(69)54-56-45-49-58(50-46-56)66-39-23-25-41-68(66)71-75-79-83(77-71)73(62-32-16-7-17-33-62,63-34-18-8-19-35-63)64-36-20-9-21-37-64/h4-41,43-52H,2-3,42,53-54H2,1H3/q+1
InChIKeyHESNARVPMNECBW-UHFFFAOYSA-N
MW1078.36 g/mol
LogP14.54
Rot. Bonds19

About 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

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 (PubChem CID 71653011) has the molecular formula C73H61N10+ and a molecular weight of 1078.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[2-[4-[[2-butyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2-trityltetrazole
PubChem CID71653011
Molecular FormulaC73H61N10+
Molecular Weight1078.36 g/mol
Exact Mass1077.51
IUPAC Name5-[2-[4-[[2-butyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2-trityltetrazole
SMILESCCCCc1n(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)cc[n+]1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C73H61N10/c1-2-3-42-69-80(53-55-43-47-57(48-44-55)65-38-22-24-40-67(65)70-74-78-82(76-70)72(59-26-10-4-11-27-59,60-28-12-5-13-29-60)61-30-14-6-15-31-61)51-52-81(69)54-56-45-49-58(50-46-56)66-39-23-25-41-68(66)71-75-79-83(77-71)73(62-32-16-7-17-33-62,63-34-18-8-19-35-63)64-36-20-9-21-37-64/h4-41,43-52H,2-3,42,53-54H2,1H3/q+1
InChIKeyHESNARVPMNECBW-UHFFFAOYSA-N
XLogP14.54
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.36
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole
CID 10054317
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol
CID 91107240
4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 67921412
[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol
CID 19814444
2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde
CID 87588272
6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one
CID 24828971
2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde
CID 10438327
ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 10259262
2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide
CID 57236522
N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine
CID 139605876
1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone
CID 67761540

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1n(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)cc[n+]1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is HESNARVPMNECBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H61N10/c1-2-3-42-69-80(53-55-43-47-57(48-44-55)65-38-22-24-40-67(65)70-74-78-82(76-70)72(59-26-10-4-11-27-59,60-28-12-5-13-29-60)61-30-14-6-15-31-61)51-52-81(69)54-56-45-49-58(50-46-56)66-39-23-25-41-68(66)71-75-79-83(77-71)73(62-32-16-7-17-33-62,63-34-18-8-19-35-63)64-36-20-9-21-37-64/h4-41,43-52H,2-3,42,53-54H2,1H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 1078.36 g/mol, XLogP of 14.54, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71653011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).