2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole

C74H45N5O2S3 — CID 164705897

IUPAC2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2cc(-c3nc4ccccc4o3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c2-c2nc3ccccc3o2)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C74H45N5O2S3/c1-9-34-62-54(26-1)75-73(80-62)53-45-52(46-20-17-23-49(42-46)77-56-28-3-11-36-64(56)82-65-37-12-4-29-57(65)77)72(74-76-55-27-2-10-35-63(55)81-74)71(48-22-19-25-51(44-48)79-60-32-7-15-40-68(60)84-69-41-16-8-33-61(69)79)70(53)47-21-18-24-50(43-47)78-58-30-5-13-38-66(58)83-67-39-14-6-31-59(67)78/h1-45H
InChIKeyNEWOHVUQWAERBG-UHFFFAOYSA-N
MW1132.41 g/mol
LogP22.11
Rot. Bonds8

About 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole

2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 164705897) has the molecular formula C74H45N5O2S3 and a molecular weight of 1132.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID164705897
Molecular FormulaC74H45N5O2S3
Molecular Weight1132.41 g/mol
Exact Mass1131.27
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2cc(-c3nc4ccccc4o3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c2-c2nc3ccccc3o2)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C74H45N5O2S3/c1-9-34-62-54(26-1)75-73(80-62)53-45-52(46-20-17-23-49(42-46)77-56-28-3-11-36-64(56)82-65-37-12-4-29-57(65)77)72(74-76-55-27-2-10-35-63(55)81-74)71(48-22-19-25-51(44-48)79-60-32-7-15-40-68(60)84-69-41-16-8-33-61(69)79)70(53)47-21-18-24-50(43-47)78-58-30-5-13-38-66(58)83-67-39-14-6-31-59(67)78/h1-45H
InChIKeyNEWOHVUQWAERBG-UHFFFAOYSA-N
XLogP22.11
TPSA61.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.41
LogP ≤ 522.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Benzoxazole, 2,2'-(1,4-naphthalenediyl)bis[5-(ethylsulfonyl)-
CID 170735
2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687
2-[4-(Dibenzothiophen-4-yl)phenyl]benzoxazole
CID 67607725
2-[4-(2,8-Diphenyldibenzothiophen-4-yl)phenyl]benzoxazole
CID 67608627
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-fluoronaphthalen-2-yl)naphthalen-2-amine
CID 164939167
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-(6-fluoronaphthalen-2-yl)naphthalen-2-amine
CID 164939226
N,N-bis[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-(6-fluoronaphthalen-2-yl)naphthalen-2-amine
CID 164939398
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
CID 165150275
2-[4-[6-[6-(3,5-Difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
CID 166850279
2-[4-[6-[6-(4-Fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
CID 166850281
2-[4-[6-[6-[4-(Trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
CID 166850322
2-[4-[6-[6-[3,5-Bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
CID 166850325

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole (CID 164705897) is 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole is c1cc(-c2cc(-c3nc4ccccc4o3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c2-c2nc3ccccc3o2)cc(N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is NEWOHVUQWAERBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H45N5O2S3/c1-9-34-62-54(26-1)75-73(80-62)53-45-52(46-20-17-23-49(42-46)77-56-28-3-11-36-64(56)82-65-37-12-4-29-57(65)77)72(74-76-55-27-2-10-35-63(55)81-74)71(48-22-19-25-51(44-48)79-60-32-7-15-40-68(60)84-69-41-16-8-33-61(69)79)70(53)47-21-18-24-50(43-47)78-58-30-5-13-38-66(58)83-67-39-14-6-31-59(67)78/h1-45H.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole?
2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 1132.41 g/mol, XLogP of 22.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164705897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).