2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole

C63H37N5O3S2 — CID 165111520

IUPAC2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2cc(-c3nc4ccccc4o3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3nc4ccccc4o3)c2-c2nc3ccccc3o2)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C63H37N5O3S2/c1-8-28-51-44(21-1)64-61(69-51)43-37-42(38-17-15-19-40(35-38)67-47-24-4-11-31-54(47)72-55-32-12-5-25-48(55)67)59(62-65-45-22-2-9-29-52(45)70-62)60(63-66-46-23-3-10-30-53(46)71-63)58(43)39-18-16-20-41(36-39)68-49-26-6-13-33-56(49)73-57-34-14-7-27-50(57)68/h1-37H
InChIKeyGFWOVTWIQIOEDR-UHFFFAOYSA-N
MW976.16 g/mol
LogP18.31
Rot. Bonds7

About 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole

2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 165111520) has the molecular formula C63H37N5O3S2 and a molecular weight of 976.16 g/mol. Its IUPAC name is 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID165111520
Molecular FormulaC63H37N5O3S2
Molecular Weight976.16 g/mol
Exact Mass975.23
IUPAC Name2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2cc(-c3nc4ccccc4o3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3nc4ccccc4o3)c2-c2nc3ccccc3o2)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C63H37N5O3S2/c1-8-28-51-44(21-1)64-61(69-51)43-37-42(38-17-15-19-40(35-38)67-47-24-4-11-31-54(47)72-55-32-12-5-25-48(55)67)59(62-65-45-22-2-9-29-52(45)70-62)60(63-66-46-23-3-10-30-53(46)71-63)58(43)39-18-16-20-41(36-39)68-49-26-6-13-33-56(49)73-57-34-14-7-27-50(57)68/h1-37H
InChIKeyGFWOVTWIQIOEDR-UHFFFAOYSA-N
XLogP18.31
TPSA84.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.16
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 164705897
2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis[3-(10-methylphenazin-5-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164705944
2-[2,5-bis(1,3-benzoxazol-2-yl)-3,4-bis[3-(10-methylphenazin-5-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164706008
2-(1,3-benzoxazol-2-yl)-4-phenothiazin-10-ylphenol
CID 140728420
10-[4,8-bis(1,3-benzoxazol-2-yl)-6-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine
CID 129148213
11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513117
2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole
CID 147925459
10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine
CID 164705957
2-[3,5-bis(1,3-benzoxazol-2-yl)-2,4-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzoxazole
CID 164705976
2-(1,3-benzoxazol-2-yl)-10-[3-(1,3-benzoxazol-2-yl)phenyl]-7-bromophenoxazine
CID 162785278
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
3-dibenzofuran-4-yl-10-[3-(3-dibenzofuran-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine
CID 146533985

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole (CID 165111520) is 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole is c1cc(-c2cc(-c3nc4ccccc4o3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3nc4ccccc4o3)c2-c2nc3ccccc3o2)cc(N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is GFWOVTWIQIOEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5O3S2/c1-8-28-51-44(21-1)64-61(69-51)43-37-42(38-17-15-19-40(35-38)67-47-24-4-11-31-54(47)72-55-32-12-5-25-48(55)67)59(62-65-45-22-2-9-29-52(45)70-62)60(63-66-46-23-3-10-30-53(46)71-63)58(43)39-18-16-20-41(36-39)68-49-26-6-13-33-56(49)73-57-34-14-7-27-50(57)68/h1-37H.
What are the key properties of 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole?
2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 976.16 g/mol, XLogP of 18.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 165111520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).