2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole

C66H40N12O2S — CID 141390086

IUPAC2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole
SMILESc1ccc2nnc(C3N(c4cccc5c4[nH]c4ccccc45)C(c4nc5ncccc5[nH]4)(c4nccc5c4[nH]c4ccccc45)N(c4nc5ccccc5s4)C3(c3nc4ccccc4o3)c3cccc4oc5ccccc5c34)cc2c1
InChIInChI=1S/C66H40N12O2S/c1-5-22-44-37(16-1)36-50(76-75-44)60-65(63-72-47-25-8-11-30-53(47)80-63,43-21-14-31-54-56(43)42-19-4-10-29-52(42)79-54)78(64-73-48-26-9-12-32-55(48)81-64)66(62-71-49-27-15-34-68-61(49)74-62,59-58-41(33-35-67-59)39-18-3-7-24-46(39)70-58)77(60)51-28-13-20-40-38-17-2-6-23-45(38)69-57(40)51/h1-36,60,69-70H,(H,68,71,74)
InChIKeyKTOWRCFSBIWCOG-UHFFFAOYSA-N
MW1065.20 g/mol
LogP15.13
Rot. Bonds7

About 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole (PubChem CID 141390086) has the molecular formula C66H40N12O2S and a molecular weight of 1065.20 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole
PubChem CID141390086
Molecular FormulaC66H40N12O2S
Molecular Weight1065.20 g/mol
Exact Mass1064.31
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole
SMILESc1ccc2nnc(C3N(c4cccc5c4[nH]c4ccccc45)C(c4nc5ncccc5[nH]4)(c4nccc5c4[nH]c4ccccc45)N(c4nc5ccccc5s4)C3(c3nc4ccccc4o3)c3cccc4oc5ccccc5c34)cc2c1
InChIInChI=1S/C66H40N12O2S/c1-5-22-44-37(16-1)36-50(76-75-44)60-65(63-72-47-25-8-11-30-53(47)80-63,43-21-14-31-54-56(43)42-19-4-10-29-52(42)79-54)78(64-73-48-26-9-12-32-55(48)81-64)66(62-71-49-27-15-34-68-61(49)74-62,59-58-41(33-35-67-59)39-18-3-7-24-46(39)70-58)77(60)51-28-13-20-40-38-17-2-6-23-45(38)69-57(40)51/h1-36,60,69-70H,(H,68,71,74)
InChIKeyKTOWRCFSBIWCOG-UHFFFAOYSA-N
XLogP15.13
TPSA170.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.20
LogP ≤ 515.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole with MolForge

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Related Compounds

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-[3-Anthracen-9-yl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1,3-benzoxazole;2-[4-anthracen-9-yl-6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 161951747
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-[5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-2-isoquinolin-1-yl-3-quinazolin-2-yl-8-quinolin-2-ylquinoxalin-6-yl]-1,3-benzoxazole
CID 140983497
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
2-[7-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzoxazole
CID 141050935
2-[5-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-imidazol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141050975
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
CID 141055142
2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole
CID 141055149
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(triazin-4-yl)-1,3-benzoxazole
CID 141085177
2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141099588
2-[3-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-1-quinolin-2-yl-6-quinoxalin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141168079

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole (CID 141390086) is 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole is c1ccc2nnc(C3N(c4cccc5c4[nH]c4ccccc45)C(c4nc5ncccc5[nH]4)(c4nccc5c4[nH]c4ccccc45)N(c4nc5ccccc5s4)C3(c3nc4ccccc4o3)c3cccc4oc5ccccc5c34)cc2c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole?
The InChIKey is KTOWRCFSBIWCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N12O2S/c1-5-22-44-37(16-1)36-50(76-75-44)60-65(63-72-47-25-8-11-30-53(47)80-63,43-21-14-31-54-56(43)42-19-4-10-29-52(42)79-54)78(64-73-48-26-9-12-32-55(48)81-64)66(62-71-49-27-15-34-68-61(49)74-62,59-58-41(33-35-67-59)39-18-3-7-24-46(39)70-58)77(60)51-28-13-20-40-38-17-2-6-23-45(38)69-57(40)51/h1-36,60,69-70H,(H,68,71,74).
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole?
2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole has a molecular weight of 1065.20 g/mol, XLogP of 15.13, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141390086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).