6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole

C42H26N4O — CID 137473379

IUPAC6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole
SMILESc1cncc(-c2ccc(-c3ccc(-c4nc5c(-c6ccnc7ccccc67)cc(-c6cccc7cnccc67)cc5o4)cc3)cc2)c1
InChIInChI=1S/C42H26N4O/c1-2-9-39-37(7-1)36(19-22-45-39)38-23-33(34-8-3-5-32-26-44-21-18-35(32)34)24-40-41(38)46-42(47-40)30-16-14-28(15-17-30)27-10-12-29(13-11-27)31-6-4-20-43-25-31/h1-26H
InChIKeyRNBYFIIDZQYGEF-UHFFFAOYSA-N
MW602.70 g/mol
LogP10.65
Rot. Bonds5

About 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole

6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole (PubChem CID 137473379) has the molecular formula C42H26N4O and a molecular weight of 602.70 g/mol. Its IUPAC name is 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole
PubChem CID137473379
Molecular FormulaC42H26N4O
Molecular Weight602.70 g/mol
Exact Mass602.21
IUPAC Name6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole
SMILESc1cncc(-c2ccc(-c3ccc(-c4nc5c(-c6ccnc7ccccc67)cc(-c6cccc7cnccc67)cc5o4)cc3)cc2)c1
InChIInChI=1S/C42H26N4O/c1-2-9-39-37(7-1)36(19-22-45-39)38-23-33(34-8-3-5-32-26-44-21-18-35(32)34)24-40-41(38)46-42(47-40)30-16-14-28(15-17-30)27-10-12-29(13-11-27)31-6-4-20-43-25-31/h1-26H
InChIKeyRNBYFIIDZQYGEF-UHFFFAOYSA-N
XLogP10.65
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473226
2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole
CID 137473248
2,6-diphenyl-4-(4-phenylphenyl)pyridine;2,6-diphenyl-4-(4-pyridin-3-ylphenyl)pyridine;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]isoquinoline;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 160905421
2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 137473254
2-[4-[4,6-bis(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4,6-bis(4-isoquinolin-5-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4,6-bis(4-isoquinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4,6-bis(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 160937402
2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 158723031
6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-1-yl-2-phenyl-1,3-benzoxazole
CID 153310394
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-naphthalen-1-yl-2-phenyl-1,3-benzoxazole
CID 153310365
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-6-pyridin-3-yl-1,3-benzoxazole
CID 153310215
6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473475
4,6-bis(3,5-diphenylphenyl)-2-pyridin-3-yl-1,3-benzoxazole;4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzoxazole;2-(4-naphthalen-1-ylphenyl)-6-phenanthren-9-yl-4-(3-pyridin-3-ylphenyl)-1,3-benzoxazole;6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-2-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3-benzoxazole
CID 158589274
2-phenyl-4-(3-pyridin-3-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
CID 137473260

Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole?
The IUPAC name of 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole (CID 137473379) is 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole.
What is the SMILES notation for 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole?
The canonical SMILES for 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole is c1cncc(-c2ccc(-c3ccc(-c4nc5c(-c6ccnc7ccccc67)cc(-c6cccc7cnccc67)cc5o4)cc3)cc2)c1.
What is the InChIKey of 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole?
The InChIKey is RNBYFIIDZQYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O/c1-2-9-39-37(7-1)36(19-22-45-39)38-23-33(34-8-3-5-32-26-44-21-18-35(32)34)24-40-41(38)46-42(47-40)30-16-14-28(15-17-30)27-10-12-29(13-11-27)31-6-4-20-43-25-31/h1-26H.
What are the key properties of 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole?
6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole has a molecular weight of 602.70 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole is sourced from PubChem (CID 137473379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).