2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole

C38H22N2O2S — CID 20606680

IUPAC2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole
SMILESc1ccc2c(-c3ccc(-c4ccc5oc(-c6ccc(-c7nc8ccccc8o7)s6)nc5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C38H22N2O2S/c1-2-10-25-23(8-1)9-7-13-28(25)30-18-17-26(27-11-3-4-12-29(27)30)24-16-19-34-32(22-24)40-38(42-34)36-21-20-35(43-36)37-39-31-14-5-6-15-33(31)41-37/h1-22H
InChIKeyNQAJAMVRIBFNND-UHFFFAOYSA-N
MW570.67 g/mol
LogP11.00
Rot. Bonds4

About 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole

2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole (PubChem CID 20606680) has the molecular formula C38H22N2O2S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole
PubChem CID20606680
Molecular FormulaC38H22N2O2S
Molecular Weight570.67 g/mol
Exact Mass570.14
IUPAC Name2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole
SMILESc1ccc2c(-c3ccc(-c4ccc5oc(-c6ccc(-c7nc8ccccc8o7)s6)nc5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C38H22N2O2S/c1-2-10-25-23(8-1)9-7-13-28(25)30-18-17-26(27-11-3-4-12-29(27)30)24-16-19-34-32(22-24)40-38(42-34)36-21-20-35(43-36)37-39-31-14-5-6-15-33(31)41-37/h1-22H
InChIKeyNQAJAMVRIBFNND-UHFFFAOYSA-N
XLogP11.00
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole (CID 20606680) is 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole is c1ccc2c(-c3ccc(-c4ccc5oc(-c6ccc(-c7nc8ccccc8o7)s6)nc5c4)c4ccccc34)cccc2c1.
What is the InChIKey of 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole?
The InChIKey is NQAJAMVRIBFNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O2S/c1-2-10-25-23(8-1)9-7-13-28(25)30-18-17-26(27-11-3-4-12-29(27)30)24-16-19-34-32(22-24)40-38(42-34)36-21-20-35(43-36)37-39-31-14-5-6-15-33(31)41-37/h1-22H.
What are the key properties of 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole?
2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole has a molecular weight of 570.67 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 20606680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).