2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole

C61H37N5S — CID 58479940

IUPAC2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6s5)c4)cc(-c4cnc5ccccc5c4)c3)cc2c1
InChIInChI=1S/C61H37N5S/c1-5-15-55-38(11-1)21-51(34-62-55)46-26-42(27-47(30-46)52-22-39-12-2-6-16-56(39)63-35-52)44-25-45(33-50(32-44)61-66-59-19-9-10-20-60(59)67-61)43-28-48(53-23-40-13-3-7-17-57(40)64-36-53)31-49(29-43)54-24-41-14-4-8-18-58(41)65-37-54/h1-37H
InChIKeyBBTZKZVMLCRJNO-UHFFFAOYSA-N
MW872.07 g/mol
LogP16.16
Rot. Bonds7

About 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole

2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 58479940) has the molecular formula C61H37N5S and a molecular weight of 872.07 g/mol. Its IUPAC name is 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole
PubChem CID58479940
Molecular FormulaC61H37N5S
Molecular Weight872.07 g/mol
Exact Mass871.28
IUPAC Name2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6s5)c4)cc(-c4cnc5ccccc5c4)c3)cc2c1
InChIInChI=1S/C61H37N5S/c1-5-15-55-38(11-1)21-51(34-62-55)46-26-42(27-47(30-46)52-22-39-12-2-6-16-56(39)63-35-52)44-25-45(33-50(32-44)61-66-59-19-9-10-20-60(59)67-61)43-28-48(53-23-40-13-3-7-17-57(40)64-36-53)31-49(29-43)54-24-41-14-4-8-18-58(41)65-37-54/h1-37H
InChIKeyBBTZKZVMLCRJNO-UHFFFAOYSA-N
XLogP16.16
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.07
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole (CID 58479940) is 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole is c1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6s5)c4)cc(-c4cnc5ccccc5c4)c3)cc2c1.
What is the InChIKey of 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is BBTZKZVMLCRJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5S/c1-5-15-55-38(11-1)21-51(34-62-55)46-26-42(27-47(30-46)52-22-39-12-2-6-16-56(39)63-35-52)44-25-45(33-50(32-44)61-66-59-19-9-10-20-60(59)67-61)43-28-48(53-23-40-13-3-7-17-57(40)64-36-53)31-49(29-43)54-24-41-14-4-8-18-58(41)65-37-54/h1-37H.
What are the key properties of 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole?
2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 872.07 g/mol, XLogP of 16.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58479940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).