2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole

C48H28N8OS — CID 141069858

IUPAC2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole
SMILESc1cnc(-c2c(-c3nc4ccccc4[nH]3)c(-c3cnc4ccccc4n3)c(-c3cccs3)c(-c3cccc4c3[nH]c3ccccc34)c2-c2nc3ccccc3o2)nc1
InChIInChI=1S/C48H28N8OS/c1-2-15-30-27(12-1)28-13-9-14-29(45(28)53-30)39-41(38-22-10-25-58-38)40(36-26-51-31-16-3-4-17-32(31)52-36)42(47-54-33-18-5-6-19-34(33)55-47)43(46-49-23-11-24-50-46)44(39)48-56-35-20-7-8-21-37(35)57-48/h1-26,53H,(H,54,55)
InChIKeyCGGPTFUMKAIBQR-UHFFFAOYSA-N
MW764.87 g/mol
LogP12.14
Rot. Bonds6

About 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole

2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole (PubChem CID 141069858) has the molecular formula C48H28N8OS and a molecular weight of 764.87 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole
PubChem CID141069858
Molecular FormulaC48H28N8OS
Molecular Weight764.87 g/mol
Exact Mass764.21
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole
SMILESc1cnc(-c2c(-c3nc4ccccc4[nH]3)c(-c3cnc4ccccc4n3)c(-c3cccs3)c(-c3cccc4c3[nH]c3ccccc34)c2-c2nc3ccccc3o2)nc1
InChIInChI=1S/C48H28N8OS/c1-2-15-30-27(12-1)28-13-9-14-29(45(28)53-30)39-41(38-22-10-25-58-38)40(36-26-51-31-16-3-4-17-32(31)52-36)42(47-54-33-18-5-6-19-34(33)55-47)43(46-49-23-11-24-50-46)44(39)48-56-35-20-7-8-21-37(35)57-48/h1-26,53H,(H,54,55)
InChIKeyCGGPTFUMKAIBQR-UHFFFAOYSA-N
XLogP12.14
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 512.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole
CID 141325330
1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 159452581
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 87523383
2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole
CID 91593466
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
13-[2-Dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
CID 121340970
13-[4-[3,5-Di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 121340977
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole (CID 141069858) is 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole is c1cnc(-c2c(-c3nc4ccccc4[nH]3)c(-c3cnc4ccccc4n3)c(-c3cccs3)c(-c3cccc4c3[nH]c3ccccc34)c2-c2nc3ccccc3o2)nc1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole?
The InChIKey is CGGPTFUMKAIBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N8OS/c1-2-15-30-27(12-1)28-13-9-14-29(45(28)53-30)39-41(38-22-10-25-58-38)40(36-26-51-31-16-3-4-17-32(31)52-36)42(47-54-33-18-5-6-19-34(33)55-47)43(46-49-23-11-24-50-46)44(39)48-56-35-20-7-8-21-37(35)57-48/h1-26,53H,(H,54,55).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole?
2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 764.87 g/mol, XLogP of 12.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 141069858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).