2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole

C144H93N11O2SSi — CID 162076297

IUPAC2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole
SMILESC[Si]1(C)C(c2ccccc2)=C(c2ccccc2)C(c2ccc(-c3cc(-c4nc5ccccc5o4)nc(-c4cccc5ccccc45)n3)cc2)=C1c1ccccc1.c1ccc2c(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4nc5ccccc5o4)c3)c3ccccc3cc2c1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccccc43)c1)c1cccnc12
InChIInChI=1S/C56H34N4O.C51H37N3OSi.C37H22N4S/c1-3-17-41-35(15-1)29-36-16-2-4-18-42(36)55(41)38-32-48(57-49(33-38)56-58-47-23-9-14-28-54(47)61-56)37-30-39(59-50-24-10-5-19-43(50)44-20-6-11-25-51(44)59)34-40(31-37)60-52-26-12-7-21-45(52)46-22-8-13-27-53(46)60;1-56(2)48(38-20-8-4-9-21-38)46(36-18-6-3-7-19-36)47(49(56)39-22-10-5-11-23-39)37-31-29-35(30-32-37)43-33-44(51-54-42-27-14-15-28-45(42)55-51)53-50(52-43)41-26-16-24-34-17-12-13-25-40(34)41;1-4-14-32-27(10-1)28-11-2-5-15-33(28)41(32)26-20-24(19-25(21-26)37-40-31-13-3-6-16-34(31)42-37)30-22-23-9-7-17-38-35(23)36-29(30)12-8-18-39-36/h1-34H;3-33H,1-2H3;1-22H
InChIKeyZBTAWBFFNAHRHD-UHFFFAOYSA-N
MW2069.56 g/mol
LogP37.64
Rot. Bonds15

About 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole

2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole (PubChem CID 162076297) has the molecular formula C144H93N11O2SSi and a molecular weight of 2069.56 g/mol. Its IUPAC name is 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole
PubChem CID162076297
Molecular FormulaC144H93N11O2SSi
Molecular Weight2069.56 g/mol
Exact Mass2067.70
IUPAC Name2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole
SMILESC[Si]1(C)C(c2ccccc2)=C(c2ccccc2)C(c2ccc(-c3cc(-c4nc5ccccc5o4)nc(-c4cccc5ccccc45)n3)cc2)=C1c1ccccc1.c1ccc2c(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4nc5ccccc5o4)c3)c3ccccc3cc2c1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccccc43)c1)c1cccnc12
InChIInChI=1S/C56H34N4O.C51H37N3OSi.C37H22N4S/c1-3-17-41-35(15-1)29-36-16-2-4-18-42(36)55(41)38-32-48(57-49(33-38)56-58-47-23-9-14-28-54(47)61-56)37-30-39(59-50-24-10-5-19-43(50)44-20-6-11-25-51(44)59)34-40(31-37)60-52-26-12-7-21-45(52)46-22-8-13-27-53(46)60;1-56(2)48(38-20-8-4-9-21-38)46(36-18-6-3-7-19-36)47(49(56)39-22-10-5-11-23-39)37-31-29-35(30-32-37)43-33-44(51-54-42-27-14-15-28-45(42)55-51)53-50(52-43)41-26-16-24-34-17-12-13-25-40(34)41;1-4-14-32-27(10-1)28-11-2-5-15-33(28)41(32)26-20-24(19-25(21-26)37-40-31-13-3-6-16-34(31)42-37)30-22-23-9-7-17-38-35(23)36-29(30)12-8-18-39-36/h1-34H;3-33H,1-2H3;1-22H
InChIKeyZBTAWBFFNAHRHD-UHFFFAOYSA-N
XLogP37.64
TPSA144.19 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.56
LogP ≤ 537.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
CID 157499048
2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole;2-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1-phenylbenzimidazole;2-[5-(3,5-dipyridin-3-ylphenyl)-2-pyridin-3-ylphenyl]-1-phenylbenzimidazole
CID 158637971
2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole
CID 58480026
2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole
CID 159303956
9-[3-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]pyrimidin-2-yl]-5-carbazol-9-ylphenyl]carbazole;9-[3-(6-anthracen-9-yl-2-naphthalen-1-ylpyrimidin-4-yl)-5-carbazol-9-ylphenyl]carbazole;9-[3-carbazol-9-yl-5-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]carbazole;9-[3-carbazol-9-yl-5-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]carbazole
CID 159625089
2-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59227934
2-(3-anthracen-9-yl-5-perylen-2-ylphenyl)-1-phenylbenzimidazole;2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-(3-pyrido[2,3-g]quinolin-5-yl-5-quinolin-5-ylphenyl)-1,3-benzoxazole
CID 159924161
2-[9-[3-[3-(4-phenylphenyl)-2-pyridinyl]phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 153285461
2-[4-[3-(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59228230
2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
CID 147953045
2-(4-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzoxazole;2-[3,5-di(carbazol-9-yl)phenyl]-4,6-dipyridin-3-yl-1,3-benzoxazole;2-(2,6-diphenylpyrimidin-4-yl)-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole;6-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 159949573
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]dibenzofuran-1-yl]-9-phenylcarbazole;3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]dibenzofuran-1-yl]-9-phenylcarbazole;3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-9-phenylcarbazole;3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-9-phenylcarbazole;3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]dibenzofuran-1-yl]-9-phenylcarbazole;2-[1-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-1,3-benzothiazole
CID 163462813

Frequently Asked Questions

What is the IUPAC name of 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole (CID 162076297) is 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole is C[Si]1(C)C(c2ccccc2)=C(c2ccccc2)C(c2ccc(-c3cc(-c4nc5ccccc5o4)nc(-c4cccc5ccccc45)n3)cc2)=C1c1ccccc1.c1ccc2c(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4nc5ccccc5o4)c3)c3ccccc3cc2c1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccccc43)c1)c1cccnc12.
What is the InChIKey of 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole?
The InChIKey is ZBTAWBFFNAHRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4O.C51H37N3OSi.C37H22N4S/c1-3-17-41-35(15-1)29-36-16-2-4-18-42(36)55(41)38-32-48(57-49(33-38)56-58-47-23-9-14-28-54(47)61-56)37-30-39(59-50-24-10-5-19-43(50)44-20-6-11-25-51(44)59)34-40(31-37)60-52-26-12-7-21-45(52)46-22-8-13-27-53(46)60;1-56(2)48(38-20-8-4-9-21-38)46(36-18-6-3-7-19-36)47(49(56)39-22-10-5-11-23-39)37-31-29-35(30-32-37)43-33-44(51-54-42-27-14-15-28-45(42)55-51)53-50(52-43)41-26-16-24-34-17-12-13-25-40(34)41;1-4-14-32-27(10-1)28-11-2-5-15-33(28)41(32)26-20-24(19-25(21-26)37-40-31-13-3-6-16-34(31)42-37)30-22-23-9-7-17-38-35(23)36-29(30)12-8-18-39-36/h1-34H;3-33H,1-2H3;1-22H.
What are the key properties of 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole?
2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole has a molecular weight of 2069.56 g/mol, XLogP of 37.64, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anthracen-9-yl-6-[3,5-di(carbazol-9-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[4-(1,1-dimethyl-2,4,5-triphenylsilol-3-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 162076297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).