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

C55H44N5O2+ — CID 155772896

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

tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate (PubChem CID 155772896) has the molecular formula C55H44N5O2+ and a molecular weight of 806.99 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
• PubChem CID: 155772896
• Molecular Formula: C55H44N5O2+
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.35
• IUPAC Name: tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3ccccc3)[n+](-c3ccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C55H43N5O2/c1-55(2,3)62-54(61)58-46-28-24-41(25-29-46)45-36-52(42-14-6-4-7-15-42)60(53(37-45)43-16-8-5-9-17-43)47-30-26-39(27-31-47)38-20-22-40(23-21-38)44-34-50(48-18-10-12-32-56-48)59-51(35-44)49-19-11-13-33-57-49/h4-37H,1-3H3/p+1
• InChIKey: UDMYIWGCPMLEMR-UHFFFAOYSA-O
• XLogP: 13.16
• TPSA: 80.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate (CID 155772896) is tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3ccccc3)[n+](-c3ccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3)c(-c3ccccc3)c2)cc1.

What is the InChIKey of tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate?

The InChIKey is UDMYIWGCPMLEMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H43N5O2/c1-55(2,3)62-54(61)58-46-28-24-41(25-29-46)45-36-52(42-14-6-4-7-15-42)60(53(37-45)43-16-8-5-9-17-43)47-30-26-39(27-31-47)38-20-22-40(23-21-38)44-34-50(48-18-10-12-32-56-48)59-51(35-44)49-19-11-13-33-57-49/h4-37H,1-3H3/p+1.

What are the key properties of tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate?

tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate has a molecular weight of 806.99 g/mol, XLogP of 13.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate is sourced from PubChem (CID 155772896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).