2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole

C43H25N3OS — CID 118490773

IUPAC2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3c4ccc(-c5cccc(-c6nc7ccccc7s6)n5)cc4c4ccccc4c3c2)cc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C43H25N3OS/c1-2-12-31-30(11-1)34-24-27(26-9-7-10-29(23-26)42-45-37-13-3-5-17-40(37)47-42)19-21-32(34)33-22-20-28(25-35(31)33)36-15-8-16-39(44-36)43-46-38-14-4-6-18-41(38)48-43/h1-25H
InChIKeyWRSXGQFYLGHZFL-UHFFFAOYSA-N
MW631.76 g/mol
LogP11.96
Rot. Bonds4

About 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole

2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 118490773) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID118490773
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3c4ccc(-c5cccc(-c6nc7ccccc7s6)n5)cc4c4ccccc4c3c2)cc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C43H25N3OS/c1-2-12-31-30(11-1)34-24-27(26-9-7-10-29(23-26)42-45-37-13-3-5-17-40(37)47-42)19-21-32(34)33-22-20-28(25-35(31)33)36-15-8-16-39(44-36)43-46-38-14-4-6-18-41(38)48-43/h1-25H
InChIKeyWRSXGQFYLGHZFL-UHFFFAOYSA-N
XLogP11.96
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole (CID 118490773) is 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole is c1cc(-c2ccc3c4ccc(-c5cccc(-c6nc7ccccc7s6)n5)cc4c4ccccc4c3c2)cc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is WRSXGQFYLGHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-2-12-31-30(11-1)34-24-27(26-9-7-10-29(23-26)42-45-37-13-3-5-17-40(37)47-42)19-21-32(34)33-22-20-28(25-35(31)33)36-15-8-16-39(44-36)43-46-38-14-4-6-18-41(38)48-43/h1-25H.
What are the key properties of 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole?
2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 631.76 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 118490773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).