2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole

C51H27N11O2S — CID 140988242

IUPAC2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
SMILESc1coc(-c2c(-c3nc4ccccc4o3)c(-c3nc4ccccc4s3)c3nc4c(-c5nc6ccccc6[nH]5)c(-c5nccc6ccccc56)ccc4nc3c2-c2ncc3[nH]cnc3n2)c1
InChIInChI=1S/C51H27N11O2S/c1-2-11-27-26(10-1)21-22-52-43(27)28-19-20-33-44(38(28)49-57-29-12-3-4-13-30(29)58-49)61-46-42(51-60-32-15-6-8-18-37(32)65-51)40(50-59-31-14-5-7-16-35(31)64-50)39(36-17-9-23-63-36)41(45(46)56-33)48-53-24-34-47(62-48)55-25-54-34/h1-25H,(H,57,58)(H,53,54,55,62)
InChIKeyFGIOVFHNXDBDJH-UHFFFAOYSA-N
MW857.92 g/mol
LogP12.22
Rot. Bonds6

About 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole

2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole (PubChem CID 140988242) has the molecular formula C51H27N11O2S and a molecular weight of 857.92 g/mol. Its IUPAC name is 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
PubChem CID140988242
Molecular FormulaC51H27N11O2S
Molecular Weight857.92 g/mol
Exact Mass857.21
IUPAC Name2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
SMILESc1coc(-c2c(-c3nc4ccccc4o3)c(-c3nc4ccccc4s3)c3nc4c(-c5nc6ccccc6[nH]5)c(-c5nccc6ccccc56)ccc4nc3c2-c2ncc3[nH]cnc3n2)c1
InChIInChI=1S/C51H27N11O2S/c1-2-11-27-26(10-1)21-22-52-43(27)28-19-20-33-44(38(28)49-57-29-12-3-4-13-30(29)58-49)61-46-42(51-60-32-15-6-8-18-37(32)65-51)40(50-59-31-14-5-7-16-35(31)64-50)39(36-17-9-23-63-36)41(45(46)56-33)48-53-24-34-47(62-48)55-25-54-34/h1-25H,(H,57,58)(H,53,54,55,62)
InChIKeyFGIOVFHNXDBDJH-UHFFFAOYSA-N
XLogP12.22
TPSA173.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.92
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole (CID 140988242) is 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole is c1coc(-c2c(-c3nc4ccccc4o3)c(-c3nc4ccccc4s3)c3nc4c(-c5nc6ccccc6[nH]5)c(-c5nccc6ccccc56)ccc4nc3c2-c2ncc3[nH]cnc3n2)c1.
What is the InChIKey of 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole?
The InChIKey is FGIOVFHNXDBDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27N11O2S/c1-2-11-27-26(10-1)21-22-52-43(27)28-19-20-33-44(38(28)49-57-29-12-3-4-13-30(29)58-49)61-46-42(51-60-32-15-6-8-18-37(32)65-51)40(50-59-31-14-5-7-16-35(31)64-50)39(36-17-9-23-63-36)41(45(46)56-33)48-53-24-34-47(62-48)55-25-54-34/h1-25H,(H,57,58)(H,53,54,55,62).
What are the key properties of 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole?
2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole has a molecular weight of 857.92 g/mol, XLogP of 12.22, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 140988242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).