benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole

C72H51N3OS — CID 144624127

IUPACbenzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole
SMILESC=C/C(=C\C=C(/C)c1ccc(-c2ccc(-c3cccnc3-c3ccccc3)cc2)c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)sc12)c1ccc(-c2ccccc2)nc1-c1ccccc1.c1ccccc1
InChIInChI=1S/C66H45N3OS.C6H6/c1-3-44(54-40-41-59(48-17-7-4-8-18-48)68-62(54)50-21-11-6-12-22-50)29-28-43(2)52-38-39-55(46-32-30-45(31-33-46)53-26-16-42-67-61(53)49-19-9-5-10-20-49)63-65(52)71-66(69-63)51-36-34-47(35-37-51)56-24-15-25-58-57-23-13-14-27-60(57)70-64(56)58;1-2-4-6-5-3-1/h3-42H,1H2,2H3;1-6H/b43-28+,44-29+;
InChIKeyXBTBZKQLMOMHQE-HLTODPRVSA-N
MW1006.29 g/mol
LogP20.01
Rot. Bonds11

About benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole

benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole (PubChem CID 144624127) has the molecular formula C72H51N3OS and a molecular weight of 1006.29 g/mol. Its IUPAC name is benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Namebenzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole
PubChem CID144624127
Molecular FormulaC72H51N3OS
Molecular Weight1006.29 g/mol
Exact Mass1005.38
IUPAC Namebenzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole
SMILESC=C/C(=C\C=C(/C)c1ccc(-c2ccc(-c3cccnc3-c3ccccc3)cc2)c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)sc12)c1ccc(-c2ccccc2)nc1-c1ccccc1.c1ccccc1
InChIInChI=1S/C66H45N3OS.C6H6/c1-3-44(54-40-41-59(48-17-7-4-8-18-48)68-62(54)50-21-11-6-12-22-50)29-28-43(2)52-38-39-55(46-32-30-45(31-33-46)53-26-16-42-67-61(53)49-19-9-5-10-20-49)63-65(52)71-66(69-63)51-36-34-47(35-37-51)56-24-15-25-58-57-23-13-14-27-60(57)70-64(56)58;1-2-4-6-5-3-1/h3-42H,1H2,2H3;1-6H/b43-28+,44-29+;
InChIKeyXBTBZKQLMOMHQE-HLTODPRVSA-N
XLogP20.01
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.29
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole?
The IUPAC name of benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole (CID 144624127) is benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole is C=C/C(=C\C=C(/C)c1ccc(-c2ccc(-c3cccnc3-c3ccccc3)cc2)c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)sc12)c1ccc(-c2ccccc2)nc1-c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole?
The InChIKey is XBTBZKQLMOMHQE-HLTODPRVSA-N. The full InChI is InChI=1S/C66H45N3OS.C6H6/c1-3-44(54-40-41-59(48-17-7-4-8-18-48)68-62(54)50-21-11-6-12-22-50)29-28-43(2)52-38-39-55(46-32-30-45(31-33-46)53-26-16-42-67-61(53)49-19-9-5-10-20-49)63-65(52)71-66(69-63)51-36-34-47(35-37-51)56-24-15-25-58-57-23-13-14-27-60(57)70-64(56)58;1-2-4-6-5-3-1/h3-42H,1H2,2H3;1-6H/b43-28+,44-29+;.
What are the key properties of benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole?
benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole has a molecular weight of 1006.29 g/mol, XLogP of 20.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-(4-dibenzofuran-4-ylphenyl)-7-[(2E,4E)-5-(2,6-diphenyl-3-pyridinyl)hepta-2,4,6-trien-2-yl]-4-[4-(2-phenyl-3-pyridinyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 144624127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).