tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate

C34H30BrN2O2+ — CID 155772901

IUPACtert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3ccccc3)[n+](-c3ccc(Br)cc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C34H29BrN2O2/c1-34(2,3)39-33(38)36-29-18-14-24(15-19-29)27-22-31(25-10-6-4-7-11-25)37(30-20-16-28(35)17-21-30)32(23-27)26-12-8-5-9-13-26/h4-23H,1-3H3/p+1
InChIKeyGTLDWRXEFPVQPD-UHFFFAOYSA-O
MW578.53 g/mol
LogP9.07
Rot. Bonds5

About tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate

tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate (PubChem CID 155772901) has the molecular formula C34H30BrN2O2+ and a molecular weight of 578.53 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
PubChem CID155772901
Molecular FormulaC34H30BrN2O2+
Molecular Weight578.53 g/mol
Exact Mass577.15
IUPAC Nametert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3ccccc3)[n+](-c3ccc(Br)cc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C34H29BrN2O2/c1-34(2,3)39-33(38)36-29-18-14-24(15-19-29)27-22-31(25-10-6-4-7-11-25)37(30-20-16-28(35)17-21-30)32(23-27)26-12-8-5-9-13-26/h4-23H,1-3H3/p+1
InChIKeyGTLDWRXEFPVQPD-UHFFFAOYSA-O
XLogP9.07
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate (CID 155772901) is tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3ccccc3)[n+](-c3ccc(Br)cc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate?
The InChIKey is GTLDWRXEFPVQPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H29BrN2O2/c1-34(2,3)39-33(38)36-29-18-14-24(15-19-29)27-22-31(25-10-6-4-7-11-25)37(30-20-16-28(35)17-21-30)32(23-27)26-12-8-5-9-13-26/h4-23H,1-3H3/p+1.
What are the key properties of tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate?
tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate has a molecular weight of 578.53 g/mol, XLogP of 9.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate is sourced from PubChem (CID 155772901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).