tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate

C59H45N7O2 — CID 155772894

IUPACtert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1
InChIInChI=1S/C59H45N7O2/c1-59(2,3)68-58(67)64-49-24-22-39(23-25-49)44-32-45(40-14-12-16-42(30-40)47-35-54(50-18-4-8-26-60-50)65-55(36-47)51-19-5-9-27-61-51)34-46(33-44)41-15-13-17-43(31-41)48-37-56(52-20-6-10-28-62-52)66-57(38-48)53-21-7-11-29-63-53/h4-38H,1-3H3,(H,64,67)
InChIKeyDXPSNTSEOIVFQG-UHFFFAOYSA-N
MW884.06 g/mol
LogP14.41
Rot. Bonds10

About tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate

tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate (PubChem CID 155772894) has the molecular formula C59H45N7O2 and a molecular weight of 884.06 g/mol. Its IUPAC name is tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
PubChem CID155772894
Molecular FormulaC59H45N7O2
Molecular Weight884.06 g/mol
Exact Mass883.36
IUPAC Nametert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1
InChIInChI=1S/C59H45N7O2/c1-59(2,3)68-58(67)64-49-24-22-39(23-25-49)44-32-45(40-14-12-16-42(30-40)47-35-54(50-18-4-8-26-60-50)65-55(36-47)51-19-5-9-27-61-51)34-46(33-44)41-15-13-17-43(31-41)48-37-56(52-20-6-10-28-62-52)66-57(38-48)53-21-7-11-29-63-53/h4-38H,1-3H3,(H,64,67)
InChIKeyDXPSNTSEOIVFQG-UHFFFAOYSA-N
XLogP14.41
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.06
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate (CID 155772894) is tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate?
The InChIKey is DXPSNTSEOIVFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N7O2/c1-59(2,3)68-58(67)64-49-24-22-39(23-25-49)44-32-45(40-14-12-16-42(30-40)47-35-54(50-18-4-8-26-60-50)65-55(36-47)51-19-5-9-27-61-51)34-46(33-44)41-15-13-17-43(31-41)48-37-56(52-20-6-10-28-62-52)66-57(38-48)53-21-7-11-29-63-53/h4-38H,1-3H3,(H,64,67).
What are the key properties of tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate has a molecular weight of 884.06 g/mol, XLogP of 14.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 155772894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).