2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole

C46H26N4OS — CID 58480105

IUPAC2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
SMILESc1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4c(-c4nc5ccccc5o4)c4ccccc34)c1)c1cccnc12
InChIInChI=1S/C46H26N4OS/c1-3-14-33-31(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/h1-26H
InChIKeyHXOJQLLETWPUNE-UHFFFAOYSA-N
MW682.81 g/mol
LogP12.51
Rot. Bonds4

About 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole

2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole (PubChem CID 58480105) has the molecular formula C46H26N4OS and a molecular weight of 682.81 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.

Molecular Properties

Compound Name2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
PubChem CID58480105
Molecular FormulaC46H26N4OS
Molecular Weight682.81 g/mol
Exact Mass682.18
IUPAC Name2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
SMILESc1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4c(-c4nc5ccccc5o4)c4ccccc34)c1)c1cccnc12
InChIInChI=1S/C46H26N4OS/c1-3-14-33-31(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/h1-26H
InChIKeyHXOJQLLETWPUNE-UHFFFAOYSA-N
XLogP12.51
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 58480105) is 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole.
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?
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 is 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?
The InChIKey is HXOJQLLETWPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c1-3-14-33-31(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/h1-26H.
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-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole has a molecular weight of 682.81 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58480105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).