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

C44H26N2OS — CID 118490769

IUPAC6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ncoc3c2)cc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncsc7c6)c5)cc4c4ccccc4c3c2)c1
InChIInChI=1S/C44H26N2OS/c1-2-10-36-35(9-1)39-21-31(27-5-3-7-29(19-27)33-13-17-41-43(23-33)47-25-45-41)11-15-37(39)38-16-12-32(22-40(36)38)28-6-4-8-30(20-28)34-14-18-42-44(24-34)48-26-46-42/h1-26H
InChIKeyPQGVSKLGQZIFFI-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.57
Rot. Bonds4

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

6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 118490769) has the molecular formula C44H26N2OS and a molecular weight of 630.77 g/mol. Its IUPAC name is 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID118490769
Molecular FormulaC44H26N2OS
Molecular Weight630.77 g/mol
Exact Mass630.18
IUPAC Name6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ncoc3c2)cc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncsc7c6)c5)cc4c4ccccc4c3c2)c1
InChIInChI=1S/C44H26N2OS/c1-2-10-36-35(9-1)39-21-31(27-5-3-7-29(19-27)33-13-17-41-43(23-33)47-25-45-41)11-15-37(39)38-16-12-32(22-40(36)38)28-6-4-8-30(20-28)34-14-18-42-44(24-34)48-26-46-42/h1-26H
InChIKeyPQGVSKLGQZIFFI-UHFFFAOYSA-N
XLogP12.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole (CID 118490769) is 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole is c1cc(-c2ccc3ncoc3c2)cc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncsc7c6)c5)cc4c4ccccc4c3c2)c1.
What is the InChIKey of 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is PQGVSKLGQZIFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-2-10-36-35(9-1)39-21-31(27-5-3-7-29(19-27)33-13-17-41-43(23-33)47-25-45-41)11-15-37(39)38-16-12-32(22-40(36)38)28-6-4-8-30(20-28)34-14-18-42-44(24-34)48-26-46-42/h1-26H.
What are the key properties of 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole?
6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 630.77 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 118490769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).