2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine

C56H38N12 — CID 23399513

IUPAC2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine
SMILESCc1c(-c2nc3cccnc3n2-c2ccccc2)c(-c2nc3cccnc3n2-c2ccccc2)c(C)c(-c2nc3cccnc3n2-c2ccccc2)c1-c1nc2cccnc2n1-c1ccccc1
InChIInChI=1S/C56H38N12/c1-35-45(53-61-41-27-15-31-57-49(41)65(53)37-19-7-3-8-20-37)47(55-63-43-29-17-33-59-51(43)67(55)39-23-11-5-12-24-39)36(2)48(56-64-44-30-18-34-60-52(44)68(56)40-25-13-6-14-26-40)46(35)54-62-42-28-16-32-58-50(42)66(54)38-21-9-4-10-22-38/h3-34H,1-2H3
InChIKeyAQYYSUCJMQEKNI-UHFFFAOYSA-N
MW879.00 g/mol
LogP11.91
Rot. Bonds8

About 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine

2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine (PubChem CID 23399513) has the molecular formula C56H38N12 and a molecular weight of 879.00 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine
PubChem CID23399513
Molecular FormulaC56H38N12
Molecular Weight879.00 g/mol
Exact Mass878.33
IUPAC Name2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine
SMILESCc1c(-c2nc3cccnc3n2-c2ccccc2)c(-c2nc3cccnc3n2-c2ccccc2)c(C)c(-c2nc3cccnc3n2-c2ccccc2)c1-c1nc2cccnc2n1-c1ccccc1
InChIInChI=1S/C56H38N12/c1-35-45(53-61-41-27-15-31-57-49(41)65(53)37-19-7-3-8-20-37)47(55-63-43-29-17-33-59-51(43)67(55)39-23-11-5-12-24-39)36(2)48(56-64-44-30-18-34-60-52(44)68(56)40-25-13-6-14-26-40)46(35)54-62-42-28-16-32-58-50(42)66(54)38-21-9-4-10-22-38/h3-34H,1-2H3
InChIKeyAQYYSUCJMQEKNI-UHFFFAOYSA-N
XLogP11.91
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.00
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine (CID 23399513) is 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine is Cc1c(-c2nc3cccnc3n2-c2ccccc2)c(-c2nc3cccnc3n2-c2ccccc2)c(C)c(-c2nc3cccnc3n2-c2ccccc2)c1-c1nc2cccnc2n1-c1ccccc1.
What is the InChIKey of 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine?
The InChIKey is AQYYSUCJMQEKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N12/c1-35-45(53-61-41-27-15-31-57-49(41)65(53)37-19-7-3-8-20-37)47(55-63-43-29-17-33-59-51(43)67(55)39-23-11-5-12-24-39)36(2)48(56-64-44-30-18-34-60-52(44)68(56)40-25-13-6-14-26-40)46(35)54-62-42-28-16-32-58-50(42)66(54)38-21-9-4-10-22-38/h3-34H,1-2H3.
What are the key properties of 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine?
2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine has a molecular weight of 879.00 g/mol, XLogP of 11.91, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3,4,6-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine is sourced from PubChem (CID 23399513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).