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

C140H84N12O2S — CID 157499048

IUPAC2-[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
SMILESc1ccc(-n2c(-c3c4ccccc4c(-c4cc(-c5nc6ccccc6o5)cc(-c5cccc6ccccc56)c4)c4ccccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4c(-c4nc5ccccc5o4)c4ccccc34)c1)c1cccnc12
InChIInChI=1S/C50H31N3O.C46H26N4OS.C44H27N5/c1-2-17-36(18-3-1)53-45-27-12-10-25-43(45)51-49(53)48-41-22-8-6-20-39(41)47(40-21-7-9-23-42(40)48)34-29-33(38-24-14-16-32-15-4-5-19-37(32)38)30-35(31-34)50-52-44-26-11-13-28-46(44)54-50;1-3-14-33-31(12-1)41(32-13-2-4-15-34(32)42(33)45-49-37-17-5-7-19-39(37)51-45)29-23-28(24-30(25-29)46-50-38-18-6-8-20-40(38)52-46)36-26-27-11-9-21-47-43(27)44-35(36)16-10-22-48-44;1-2-12-34(13-3-1)49-40-15-5-4-14-37(40)48-44(49)39-27-38(33-11-7-10-32(26-33)28-22-24-45-25-23-28)46-43(47-39)36-21-19-31-17-16-29-8-6-9-30-18-20-35(36)42(31)41(29)30/h1-31H;1-26H;1-27H
InChIKeyBYELDBDNVSBIQR-UHFFFAOYSA-N
MW1998.36 g/mol
LogP36.58
Rot. Bonds14

About 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

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 (PubChem CID 157499048) has the molecular formula C140H84N12O2S and a molecular weight of 1998.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157499048
Molecular FormulaC140H84N12O2S
Molecular Weight1998.36 g/mol
Exact Mass1996.66
IUPAC Name2-[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
SMILESc1ccc(-n2c(-c3c4ccccc4c(-c4cc(-c5nc6ccccc6o5)cc(-c5cccc6ccccc56)c4)c4ccccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4c(-c4nc5ccccc5o4)c4ccccc34)c1)c1cccnc12
InChIInChI=1S/C50H31N3O.C46H26N4OS.C44H27N5/c1-2-17-36(18-3-1)53-45-27-12-10-25-43(45)51-49(53)48-41-22-8-6-20-39(41)47(40-21-7-9-23-42(40)48)34-29-33(38-24-14-16-32-15-4-5-19-37(32)38)30-35(31-34)50-52-44-26-11-13-28-46(44)54-50;1-3-14-33-31(12-1)41(32-13-2-4-15-34(32)42(33)45-49-37-17-5-7-19-39(37)51-45)29-23-28(24-30(25-29)46-50-38-18-6-8-20-40(38)52-46)36-26-27-11-9-21-47-43(27)44-35(36)16-10-22-48-44;1-2-12-34(13-3-1)49-40-15-5-4-14-37(40)48-44(49)39-27-38(33-11-7-10-32(26-33)28-22-24-45-25-23-28)46-43(47-39)36-21-19-31-17-16-29-8-6-9-30-18-20-35(36)42(31)41(29)30/h1-31H;1-26H;1-27H
InChIKeyBYELDBDNVSBIQR-UHFFFAOYSA-N
XLogP36.58
TPSA165.04 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.36
LogP ≤ 536.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
CID 58479978
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
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-[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
2-[4-(6,10-diphenylphenanthridin-3-yl)phenyl]-1,3-benzothiazole;2-[4-(6,10-diphenylphenanthridin-3-yl)phenyl]-1,3-benzoxazole;6,10-diphenyl-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthridine;methane
CID 159000306
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-naphthalen-2-yl-1,3-benzoxazole;2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 160563783
2-[3,5-bis(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline;2-[3,5-bis(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole;2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]-1,3-benzoxazole
CID 158483415
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
6-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 155792535
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
2-[2,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1-phenylbenzimidazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzoxazole;2-[5-(3,5-dipyridin-3-ylphenyl)-2-pyridin-3-ylphenyl]-1-phenylbenzimidazole
CID 158610453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c(-c3c4ccccc4c(-c4cc(-c5nc6ccccc6o5)cc(-c5cccc6ccccc56)c4)c4ccccc34)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4c(-c4nc5ccccc5o4)c4ccccc34)c1)c1cccnc12.
What is the InChIKey of 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?
The InChIKey is BYELDBDNVSBIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O.C46H26N4OS.C44H27N5/c1-2-17-36(18-3-1)53-45-27-12-10-25-43(45)51-49(53)48-41-22-8-6-20-39(41)47(40-21-7-9-23-42(40)48)34-29-33(38-24-14-16-32-15-4-5-19-37(32)38)30-35(31-34)50-52-44-26-11-13-28-46(44)54-50;1-3-14-33-31(12-1)41(32-13-2-4-15-34(32)42(33)45-49-37-17-5-7-19-39(37)51-45)29-23-28(24-30(25-29)46-50-38-18-6-8-20-40(38)52-46)36-26-27-11-9-21-47-43(27)44-35(36)16-10-22-48-44;1-2-12-34(13-3-1)49-40-15-5-4-14-37(40)48-44(49)39-27-38(33-11-7-10-32(26-33)28-22-24-45-25-23-28)46-43(47-39)36-21-19-31-17-16-29-8-6-9-30-18-20-35(36)42(31)41(29)30/h1-31H;1-26H;1-27H.
What are the key properties of 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?
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 has a molecular weight of 1998.36 g/mol, XLogP of 36.58, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157499048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).