2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole

C44H26N6S2 — CID 58161748

IUPAC2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3c(-c4ccc(-c5nc6ccccc6s5)cc4)ccc(-c4ccc(-c5nc6ccccc6s5)cc4)c3nc2-c2ccccn2)nc1
InChIInChI=1S/C44H26N6S2/c1-3-13-37-33(9-1)47-43(51-37)29-19-15-27(16-20-29)31-23-24-32(28-17-21-30(22-18-28)44-48-34-10-2-4-14-38(34)52-44)40-39(31)49-41(35-11-5-7-25-45-35)42(50-40)36-12-6-8-26-46-36/h1-26H
InChIKeyNBVUVRHNJBZBIG-UHFFFAOYSA-N
MW702.87 g/mol
LogP11.64
Rot. Bonds6

About 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole

2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole (PubChem CID 58161748) has the molecular formula C44H26N6S2 and a molecular weight of 702.87 g/mol. Its IUPAC name is 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
PubChem CID58161748
Molecular FormulaC44H26N6S2
Molecular Weight702.87 g/mol
Exact Mass702.17
IUPAC Name2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3c(-c4ccc(-c5nc6ccccc6s5)cc4)ccc(-c4ccc(-c5nc6ccccc6s5)cc4)c3nc2-c2ccccn2)nc1
InChIInChI=1S/C44H26N6S2/c1-3-13-37-33(9-1)47-43(51-37)29-19-15-27(16-20-29)31-23-24-32(28-17-21-30(22-18-28)44-48-34-10-2-4-14-38(34)52-44)40-39(31)49-41(35-11-5-7-25-45-35)42(50-40)36-12-6-8-26-46-36/h1-26H
InChIKeyNBVUVRHNJBZBIG-UHFFFAOYSA-N
XLogP11.64
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.87
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole (CID 58161748) is 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2nc3c(-c4ccc(-c5nc6ccccc6s5)cc4)ccc(-c4ccc(-c5nc6ccccc6s5)cc4)c3nc2-c2ccccn2)nc1.
What is the InChIKey of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole?
The InChIKey is NBVUVRHNJBZBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6S2/c1-3-13-37-33(9-1)47-43(51-37)29-19-15-27(16-20-29)31-23-24-32(28-17-21-30(22-18-28)44-48-34-10-2-4-14-38(34)52-44)40-39(31)49-41(35-11-5-7-25-45-35)42(50-40)36-12-6-8-26-46-36/h1-26H.
What are the key properties of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole?
2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole has a molecular weight of 702.87 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58161748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).