2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine

C38H21N3O4 — CID 162785370

IUPAC2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3cc(N4c5cc(-c6nc7ccccc7o6)ccc5Oc5ccc(-c6nc7ccccc7o6)cc54)ccc32)c1[2H]
InChIInChI=1S/C38H21N3O4/c1-4-10-31-25(7-1)26-16-15-24(21-36(26)42-31)41-29-19-22(37-39-27-8-2-5-11-32(27)44-37)13-17-34(29)43-35-18-14-23(20-30(35)41)38-40-28-9-3-6-12-33(28)45-38/h1-21H/i1D,4D,7D,10D
InChIKeyISVKHPKMVOVEQN-CBNPISSWSA-N
MW587.63 g/mol
LogP10.78
Rot. Bonds3

About 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine

2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine (PubChem CID 162785370) has the molecular formula C38H21N3O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine.

Molecular Properties

Compound Name2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine
PubChem CID162785370
Molecular FormulaC38H21N3O4
Molecular Weight587.63 g/mol
Exact Mass587.18
IUPAC Name2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3cc(N4c5cc(-c6nc7ccccc7o6)ccc5Oc5ccc(-c6nc7ccccc7o6)cc54)ccc32)c1[2H]
InChIInChI=1S/C38H21N3O4/c1-4-10-31-25(7-1)26-16-15-24(21-36(26)42-31)41-29-19-22(37-39-27-8-2-5-11-32(27)44-37)13-17-34(29)43-35-18-14-23(20-30(35)41)38-40-28-9-3-6-12-33(28)45-38/h1-21H/i1D,4D,7D,10D
InChIKeyISVKHPKMVOVEQN-CBNPISSWSA-N
XLogP10.78
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-yl)-10-[3-(1,3-benzoxazol-2-yl)phenyl]-7-bromophenoxazine
CID 162785278
17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 162785394
2,8-di(dibenzofuran-3-yl)-10-(4-phenylphenyl)phenoxazine
CID 126612202
4-[4-[7-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,N-diphenylaniline
CID 171755146
2,8-di(dibenzofuran-2-yl)-10-phenylphenoxazine
CID 126612197
10-[4-(6-phenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)phenyl]phenoxazine
CID 118532619
N-[4-[8-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
CID 171754673
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[4-(9H-acridin-10-yl)phenyl]-1,3-benzoxazole
CID 157498338
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
CID 171755213
7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 170404811
10-[4-(1,3-benzothiazol-2-yl)phenyl]phenoxazine;10-[4-(1,3-benzoxazol-2-yl)phenyl]phenoxazine;2-(4-carbazol-9-ylphenyl)-1,3-benzoxazole
CID 159198907

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine?
The IUPAC name of 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine (CID 162785370) is 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine.
What is the SMILES notation for 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine?
The canonical SMILES for 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine is [2H]c1c([2H])c([2H])c2c(oc3cc(N4c5cc(-c6nc7ccccc7o6)ccc5Oc5ccc(-c6nc7ccccc7o6)cc54)ccc32)c1[2H].
What is the InChIKey of 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine?
The InChIKey is ISVKHPKMVOVEQN-CBNPISSWSA-N. The full InChI is InChI=1S/C38H21N3O4/c1-4-10-31-25(7-1)26-16-15-24(21-36(26)42-31)41-29-19-22(37-39-27-8-2-5-11-32(27)44-37)13-17-34(29)43-35-18-14-23(20-30(35)41)38-40-28-9-3-6-12-33(28)45-38/h1-21H/i1D,4D,7D,10D.
What are the key properties of 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine?
2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine has a molecular weight of 587.63 g/mol, XLogP of 10.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(1,3-benzoxazol-2-yl)-10-(6,7,8,9-tetradeuteriodibenzofuran-3-yl)phenoxazine is sourced from PubChem (CID 162785370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).