2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline

C53H30N8OS — CID 141221740

IUPAC2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c(-c4ncc5ccccc5n4)c(-c4cnc5ccccc5n4)c3-c3cccc4[nH]nnc34)ccc2c1
InChIInChI=1S/C53H30N8OS/c1-5-17-35-30(12-1)24-25-39(56-35)47-46(34-16-11-21-40-52(34)60-61-59-40)48(41-29-54-37-19-7-8-20-38(37)57-41)51(53-55-28-33-15-2-6-18-36(33)58-53)49(43-26-31-13-3-9-22-42(31)62-43)50(47)45-27-32-14-4-10-23-44(32)63-45/h1-29H,(H,59,60,61)
InChIKeyGFVGTPXQHLNVTR-UHFFFAOYSA-N
MW826.95 g/mol
LogP13.36
Rot. Bonds6

About 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline

2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline (PubChem CID 141221740) has the molecular formula C53H30N8OS and a molecular weight of 826.95 g/mol. Its IUPAC name is 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline.

Molecular Properties

Compound Name2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline
PubChem CID141221740
Molecular FormulaC53H30N8OS
Molecular Weight826.95 g/mol
Exact Mass826.23
IUPAC Name2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c(-c4ncc5ccccc5n4)c(-c4cnc5ccccc5n4)c3-c3cccc4[nH]nnc34)ccc2c1
InChIInChI=1S/C53H30N8OS/c1-5-17-35-30(12-1)24-25-39(56-35)47-46(34-16-11-21-40-52(34)60-61-59-40)48(41-29-54-37-19-7-8-20-38(37)57-41)51(53-55-28-33-15-2-6-18-36(33)58-53)49(43-26-31-13-3-9-22-42(31)62-43)50(47)45-27-32-14-4-10-23-44(32)63-45/h1-29H,(H,59,60,61)
InChIKeyGFVGTPXQHLNVTR-UHFFFAOYSA-N
XLogP13.36
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.95
LogP ≤ 513.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline with MolForge

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Related Compounds

2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 139244342
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
CID 139244343
1-[6-dibenzofuran-1-yl-7-pyridin-2-yl-4-[3-[3-(4-quinoxalin-2-ylquinazolin-2-yl)-2H-isoindol-1-yl]-1-benzofuran-2-yl]-1H-benzimidazol-5-yl]-9H-carbazole
CID 91138482
11-[4-(3-Dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 117827055
9-[8-[4,6-Di(propan-2-yl)-8-[3-(3-pyrazin-2-ylphenyl)-6-pyridin-2-ylcarbazol-9-yl]dibenzothiophen-2-yl]-4,6-di(propan-2-yl)dibenzofuran-2-yl]-3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazole
CID 118055425
2,4-Diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118506491
15-(4-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
CID 118506508
15-(2-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene
CID 118506509
9-(4,6-Diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 118634430
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
4-Dibenzofuran-2-yl-7-dibenzofuran-4-yl-9-dibenzothiophen-2-yl-2-phenylpyrido[3,2-h]quinazoline
CID 123297073
3-[2-[3-([1]Benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 123299241

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline?
The IUPAC name of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline (CID 141221740) is 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline.
What is the SMILES notation for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline?
The canonical SMILES for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline is c1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c(-c4ncc5ccccc5n4)c(-c4cnc5ccccc5n4)c3-c3cccc4[nH]nnc34)ccc2c1.
What is the InChIKey of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline?
The InChIKey is GFVGTPXQHLNVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N8OS/c1-5-17-35-30(12-1)24-25-39(56-35)47-46(34-16-11-21-40-52(34)60-61-59-40)48(41-29-54-37-19-7-8-20-38(37)57-41)51(53-55-28-33-15-2-6-18-36(33)58-53)49(43-26-31-13-3-9-22-42(31)62-43)50(47)45-27-32-14-4-10-23-44(32)63-45/h1-29H,(H,59,60,61).
What are the key properties of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline?
2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline has a molecular weight of 826.95 g/mol, XLogP of 13.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline is sourced from PubChem (CID 141221740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).