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

C38H32N4O2 — CID 155772904

IUPACtert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1
InChIInChI=1S/C38H32N4O2/c1-38(2,3)44-37(43)41-32-18-16-26(17-19-32)27-10-8-11-28(22-27)29-12-9-13-30(23-29)31-24-35(33-14-4-6-20-39-33)42-36(25-31)34-15-5-7-21-40-34/h4-25H,1-3H3,(H,41,43)
InChIKeyGQXLEVDOLMOQQD-UHFFFAOYSA-N
MW576.70 g/mol
LogP9.55
Rot. Bonds6

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

tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate (PubChem CID 155772904) has the molecular formula C38H32N4O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
PubChem CID155772904
Molecular FormulaC38H32N4O2
Molecular Weight576.70 g/mol
Exact Mass576.25
IUPAC Nametert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1
InChIInChI=1S/C38H32N4O2/c1-38(2,3)44-37(43)41-32-18-16-26(17-19-32)27-10-8-11-28(22-27)29-12-9-13-30(23-29)31-24-35(33-14-4-6-20-39-33)42-36(25-31)34-15-5-7-21-40-34/h4-25H,1-3H3,(H,41,43)
InChIKeyGQXLEVDOLMOQQD-UHFFFAOYSA-N
XLogP9.55
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate (CID 155772904) is tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate?
The InChIKey is GQXLEVDOLMOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2/c1-38(2,3)44-37(43)41-32-18-16-26(17-19-32)27-10-8-11-28(22-27)29-12-9-13-30(23-29)31-24-35(33-14-4-6-20-39-33)42-36(25-31)34-15-5-7-21-40-34/h4-25H,1-3H3,(H,41,43).
What are the key properties of tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate has a molecular weight of 576.70 g/mol, XLogP of 9.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 155772904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).