4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole

C72H47N5S — CID 121425865

IUPAC4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)nc6-c6ccccc6)cc5)c5sc(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)nc45)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C72H47N5S/c1-6-18-52(19-7-1)63-46-44-59(67(73-63)54-22-10-3-11-23-54)48-30-32-50(33-31-48)61-42-43-62(51-36-34-49(35-37-51)60-45-47-64(53-20-8-2-9-21-53)74-68(60)55-24-12-4-13-25-55)70-69(61)76-72(78-70)57-40-38-56(39-41-57)71-75-65-28-16-17-29-66(65)77(71)58-26-14-5-15-27-58/h1-47H
InChIKeyAOFNWVBXXOITBH-UHFFFAOYSA-N
MW1014.27 g/mol
LogP19.10
Rot. Bonds11

About 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole

4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425865) has the molecular formula C72H47N5S and a molecular weight of 1014.27 g/mol. Its IUPAC name is 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID121425865
Molecular FormulaC72H47N5S
Molecular Weight1014.27 g/mol
Exact Mass1013.36
IUPAC Name4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)nc6-c6ccccc6)cc5)c5sc(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)nc45)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C72H47N5S/c1-6-18-52(19-7-1)63-46-44-59(67(73-63)54-22-10-3-11-23-54)48-30-32-50(33-31-48)61-42-43-62(51-36-34-49(35-37-51)60-45-47-64(53-20-8-2-9-21-53)74-68(60)55-24-12-4-13-25-55)70-69(61)76-72(78-70)57-40-38-56(39-41-57)71-75-65-28-16-17-29-66(65)77(71)58-26-14-5-15-27-58/h1-47H
InChIKeyAOFNWVBXXOITBH-UHFFFAOYSA-N
XLogP19.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.27
LogP ≤ 519.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole
CID 121425864
4,7-bis(4-dibenzofuran-2-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425797
5,8-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoxaline
CID 138705119
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoxaline
CID 138705106
2-[4-(10-phenylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline
CID 122578272
4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline
CID 70958726
2-[2,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 141061579
2-(2,6-diphenyl-3-pyridinyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 156528656
2,6-diphenyl-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzo[h]quinoline
CID 70958763
1-phenyl-2-(2-phenylphenyl)benzimidazole
CID 139044287
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 121425865) is 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)nc6-c6ccccc6)cc5)c5sc(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)nc45)cc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is AOFNWVBXXOITBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47N5S/c1-6-18-52(19-7-1)63-46-44-59(67(73-63)54-22-10-3-11-23-54)48-30-32-50(33-31-48)61-42-43-62(51-36-34-49(35-37-51)60-45-47-64(53-20-8-2-9-21-53)74-68(60)55-24-12-4-13-25-55)70-69(61)76-72(78-70)57-40-38-56(39-41-57)71-75-65-28-16-17-29-66(65)77(71)58-26-14-5-15-27-58/h1-47H.
What are the key properties of 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 1014.27 g/mol, XLogP of 19.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).