2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole

C40H24N4O2S — CID 23432476

IUPAC2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3ccc(-c4nc5ccccc5o4)nc3)sc(-c3ccc(-c4nc5ccccc5o4)nc3)c2-c2ccccc2)cc1
InChIInChI=1S/C40H24N4O2S/c1-3-11-25(12-4-1)35-36(26-13-5-2-6-14-26)38(28-20-22-32(42-24-28)40-44-30-16-8-10-18-34(30)46-40)47-37(35)27-19-21-31(41-23-27)39-43-29-15-7-9-17-33(29)45-39/h1-24H
InChIKeyYRECKBBQNVITAO-UHFFFAOYSA-N
MW624.73 g/mol
LogP10.82
Rot. Bonds6

About 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole

2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole (PubChem CID 23432476) has the molecular formula C40H24N4O2S and a molecular weight of 624.73 g/mol. Its IUPAC name is 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
PubChem CID23432476
Molecular FormulaC40H24N4O2S
Molecular Weight624.73 g/mol
Exact Mass624.16
IUPAC Name2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3ccc(-c4nc5ccccc5o4)nc3)sc(-c3ccc(-c4nc5ccccc5o4)nc3)c2-c2ccccc2)cc1
InChIInChI=1S/C40H24N4O2S/c1-3-11-25(12-4-1)35-36(26-13-5-2-6-14-26)38(28-20-22-32(42-24-28)40-44-30-16-8-10-18-34(30)46-40)47-37(35)27-19-21-31(41-23-27)39-43-29-15-7-9-17-33(29)45-39/h1-24H
InChIKeyYRECKBBQNVITAO-UHFFFAOYSA-N
XLogP10.82
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole (CID 23432476) is 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole is c1ccc(-c2c(-c3ccc(-c4nc5ccccc5o4)nc3)sc(-c3ccc(-c4nc5ccccc5o4)nc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole?
The InChIKey is YRECKBBQNVITAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O2S/c1-3-11-25(12-4-1)35-36(26-13-5-2-6-14-26)38(28-20-22-32(42-24-28)40-44-30-16-8-10-18-34(30)46-40)47-37(35)27-19-21-31(41-23-27)39-43-29-15-7-9-17-33(29)45-39/h1-24H.
What are the key properties of 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole?
2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole has a molecular weight of 624.73 g/mol, XLogP of 10.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 23432476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).