10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine

C56H46N2O2S — CID 139312039

IUPAC10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine
SMILESCC(C)(C)c1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c2sc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C56H46N2O2S/c1-55(2,3)37-31-41(35-23-27-39(28-24-35)57-45-15-7-11-19-49(45)59-50-20-12-8-16-46(50)57)53-43(33-37)44-34-38(56(4,5)6)32-42(54(44)61-53)36-25-29-40(30-26-36)58-47-17-9-13-21-51(47)60-52-22-14-10-18-48(52)58/h7-34H,1-6H3
InChIKeyAGXCHVZLXGLBSU-UHFFFAOYSA-N
MW811.06 g/mol
LogP17.13
Rot. Bonds4

About 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine

10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine (PubChem CID 139312039) has the molecular formula C56H46N2O2S and a molecular weight of 811.06 g/mol. Its IUPAC name is 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine
PubChem CID139312039
Molecular FormulaC56H46N2O2S
Molecular Weight811.06 g/mol
Exact Mass810.33
IUPAC Name10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine
SMILESCC(C)(C)c1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c2sc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C56H46N2O2S/c1-55(2,3)37-31-41(35-23-27-39(28-24-35)57-45-15-7-11-19-49(45)59-50-20-12-8-16-46(50)57)53-43(33-37)44-34-38(56(4,5)6)32-42(54(44)61-53)36-25-29-40(30-26-36)58-47-17-9-13-21-51(47)60-52-22-14-10-18-48(52)58/h7-34H,1-6H3
InChIKeyAGXCHVZLXGLBSU-UHFFFAOYSA-N
XLogP17.13
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.06
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[3,4-bis(4-methylphenyl)phenyl]phenoxazine
CID 58251267
10-[7-[10-(4-tert-butylphenyl)phenazin-5-yl]-9,9-dimethylfluoren-2-yl]phenoxazine
CID 168782831
2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene
CID 139312523
ethane;10-phenylphenoxazine
CID 123756019
5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
CID 161050863
10-[4-[8-(4-phenoxazin-10-ylphenyl)-3,6,9-triphenylcarbazol-1-yl]phenyl]phenoxazine
CID 139312569
10-[3,4-bis(4-ethylphenyl)phenyl]phenoxazine
CID 58251164
10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]phenoxazine;3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]-9-[4-[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]carbazole;3,6-bis(3,5-diphenylphenyl)-9-phenylcarbazole
CID 165088278
10-phenyl-3-[4-(3-phenylphenyl)phenyl]phenoxazine
CID 155186108
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
10-(9-methyl-6-phenoxazin-10-ylcarbazol-3-yl)phenoxazine
CID 122608600
2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene
CID 139312627

Frequently Asked Questions

What is the IUPAC name of 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine (CID 139312039) is 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine is CC(C)(C)c1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c2sc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine?
The InChIKey is AGXCHVZLXGLBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N2O2S/c1-55(2,3)37-31-41(35-23-27-39(28-24-35)57-45-15-7-11-19-49(45)59-50-20-12-8-16-46(50)57)53-43(33-37)44-34-38(56(4,5)6)32-42(54(44)61-53)36-25-29-40(30-26-36)58-47-17-9-13-21-51(47)60-52-22-14-10-18-48(52)58/h7-34H,1-6H3.
What are the key properties of 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine?
10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine has a molecular weight of 811.06 g/mol, XLogP of 17.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine is sourced from PubChem (CID 139312039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).