2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine

C49H28N8S4 — CID 20606862

IUPAC2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine
SMILESc1cnc2sc(-c3ccc(C(c4ccc(-c5nc6cccnc6s5)cc4)(c4ccc(-c5nc6cccnc6s5)cc4)c4ccc(-c5nc6cccnc6s5)cc4)cc3)nc2c1
InChIInChI=1S/C49H28N8S4/c1-5-37-45(50-25-1)58-41(54-37)29-9-17-33(18-10-29)49(34-19-11-30(12-20-34)42-55-38-6-2-26-51-46(38)59-42,35-21-13-31(14-22-35)43-56-39-7-3-27-52-47(39)60-43)36-23-15-32(16-24-36)44-57-40-8-4-28-53-48(40)61-44/h1-28H
InChIKeyULZMVDTVDWFBDO-UHFFFAOYSA-N
MW857.09 g/mol
LogP12.76
Rot. Bonds8

About 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine

2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 20606862) has the molecular formula C49H28N8S4 and a molecular weight of 857.09 g/mol. Its IUPAC name is 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID20606862
Molecular FormulaC49H28N8S4
Molecular Weight857.09 g/mol
Exact Mass856.13
IUPAC Name2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine
SMILESc1cnc2sc(-c3ccc(C(c4ccc(-c5nc6cccnc6s5)cc4)(c4ccc(-c5nc6cccnc6s5)cc4)c4ccc(-c5nc6cccnc6s5)cc4)cc3)nc2c1
InChIInChI=1S/C49H28N8S4/c1-5-37-45(50-25-1)58-41(54-37)29-9-17-33(18-10-29)49(34-19-11-30(12-20-34)42-55-38-6-2-26-51-46(38)59-42,35-21-13-31(14-22-35)43-56-39-7-3-27-52-47(39)60-43)36-23-15-32(16-24-36)44-57-40-8-4-28-53-48(40)61-44/h1-28H
InChIKeyULZMVDTVDWFBDO-UHFFFAOYSA-N
XLogP12.76
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.09
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine (CID 20606862) is 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine is c1cnc2sc(-c3ccc(C(c4ccc(-c5nc6cccnc6s5)cc4)(c4ccc(-c5nc6cccnc6s5)cc4)c4ccc(-c5nc6cccnc6s5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is ULZMVDTVDWFBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N8S4/c1-5-37-45(50-25-1)58-41(54-37)29-9-17-33(18-10-29)49(34-19-11-30(12-20-34)42-55-38-6-2-26-51-46(38)59-42,35-21-13-31(14-22-35)43-56-39-7-3-27-52-47(39)60-43)36-23-15-32(16-24-36)44-57-40-8-4-28-53-48(40)61-44/h1-28H.
What are the key properties of 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine?
2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 857.09 g/mol, XLogP of 12.76, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 20606862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).