2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C40H22N2O2S2 — CID 169314051

IUPAC2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESc1ccc(-c2cc3ccc(-c4nc5cc6cc7oc(-c8ccc9cc(-c%10ccccc%10)sc9c8)nc7cc6cc5o4)cc3s2)cc1
InChIInChI=1S/C40H22N2O2S2/c1-3-7-23(8-4-1)35-19-25-11-13-27(21-37(25)45-35)39-41-31-15-29-18-34-32(16-30(29)17-33(31)43-39)42-40(44-34)28-14-12-26-20-36(46-38(26)22-28)24-9-5-2-6-10-24/h1-22H
InChIKeyZJGZDQDJDVLKCU-UHFFFAOYSA-N
MW626.76 g/mol
LogP12.22
Rot. Bonds4

About 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314051) has the molecular formula C40H22N2O2S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314051
Molecular FormulaC40H22N2O2S2
Molecular Weight626.76 g/mol
Exact Mass626.11
IUPAC Name2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESc1ccc(-c2cc3ccc(-c4nc5cc6cc7oc(-c8ccc9cc(-c%10ccccc%10)sc9c8)nc7cc6cc5o4)cc3s2)cc1
InChIInChI=1S/C40H22N2O2S2/c1-3-7-23(8-4-1)35-19-25-11-13-27(21-37(25)45-35)39-41-31-15-29-18-34-32(16-30(29)17-33(31)43-39)42-40(44-34)28-14-12-26-20-36(46-38(26)22-28)24-9-5-2-6-10-24/h1-22H
InChIKeyZJGZDQDJDVLKCU-UHFFFAOYSA-N
XLogP12.22
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,7-bis(6-phenyl-1-benzothiophen-2-yl)-[1]benzofuro[6,5-f][1]benzofuran
CID 167099909
7-[4-(2-phenyl-1-benzothiophen-5-yl)phenyl]-2-[4-(2-phenyl-1-benzothiophen-6-yl)phenyl]-[1]benzofuro[6,5-f][1]benzofuran
CID 167099939
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456149
2,7-bis(4-naphthalen-1-ylphenyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314088
N-[4-(1-benzofuran-2-yl)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-4-(2-naphthalen-2-yl-1,3-benzoxazol-6-yl)aniline
CID 170716754
2-phenyl-1-benzothiophen-6-ol
CID 11117751
4-(6-phenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)phenol
CID 143547585
(4-benzo[f][1,3]benzoxazol-2-ylphenyl)methanamine
CID 130449908
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146183527
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455542

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314051) is 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is c1ccc(-c2cc3ccc(-c4nc5cc6cc7oc(-c8ccc9cc(-c%10ccccc%10)sc9c8)nc7cc6cc5o4)cc3s2)cc1.
What is the InChIKey of 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is ZJGZDQDJDVLKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O2S2/c1-3-7-23(8-4-1)35-19-25-11-13-27(21-37(25)45-35)39-41-31-15-29-18-34-32(16-30(29)17-33(31)43-39)42-40(44-34)28-14-12-26-20-36(46-38(26)22-28)24-9-5-2-6-10-24/h1-22H.
What are the key properties of 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 626.76 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).