3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide

C72H44N4O5S — CID 155771935

IUPAC3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
SMILESO=S12(c3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3ccc(N4c5ccccc5Oc5ccccc54)cc31)c1cc(N3c4ccccc4Oc4ccccc43)ccc1-c1ccc(N3c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C72H44N4O5S/c77-82(69-41-45(73-53-17-1-9-25-61(53)78-62-26-10-2-18-54(62)73)33-37-49(69)50-38-34-46(42-70(50)82)74-55-19-3-11-27-63(55)79-64-28-12-4-20-56(64)74)71-43-47(75-57-21-5-13-29-65(57)80-66-30-14-6-22-58(66)75)35-39-51(71)52-40-36-48(44-72(52)82)76-59-23-7-15-31-67(59)81-68-32-16-8-24-60(68)76/h1-44H
InChIKeyRNBJKNZFNZBIIR-UHFFFAOYSA-N
MW1077.23 g/mol
LogP20.31
Rot. Bonds4

About 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide

3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide (PubChem CID 155771935) has the molecular formula C72H44N4O5S and a molecular weight of 1077.23 g/mol. Its IUPAC name is 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide.

Molecular Properties

Compound Name3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
PubChem CID155771935
Molecular FormulaC72H44N4O5S
Molecular Weight1077.23 g/mol
Exact Mass1076.30
IUPAC Name3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
SMILESO=S12(c3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3ccc(N4c5ccccc5Oc5ccccc54)cc31)c1cc(N3c4ccccc4Oc4ccccc43)ccc1-c1ccc(N3c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C72H44N4O5S/c77-82(69-41-45(73-53-17-1-9-25-61(53)78-62-26-10-2-18-54(62)73)33-37-49(69)50-38-34-46(42-70(50)82)74-55-19-3-11-27-63(55)79-64-28-12-4-20-56(64)74)71-43-47(75-57-21-5-13-29-65(57)80-66-30-14-6-22-58(66)75)35-39-51(71)52-40-36-48(44-72(52)82)76-59-23-7-15-31-67(59)81-68-32-16-8-24-60(68)76/h1-44H
InChIKeyRNBJKNZFNZBIIR-UHFFFAOYSA-N
XLogP20.31
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.23
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide?
The IUPAC name of 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide (CID 155771935) is 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide.
What is the SMILES notation for 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide?
The canonical SMILES for 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide is O=S12(c3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3ccc(N4c5ccccc5Oc5ccccc54)cc31)c1cc(N3c4ccccc4Oc4ccccc43)ccc1-c1ccc(N3c4ccccc4Oc4ccccc43)cc12.
What is the InChIKey of 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide?
The InChIKey is RNBJKNZFNZBIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N4O5S/c77-82(69-41-45(73-53-17-1-9-25-61(53)78-62-26-10-2-18-54(62)73)33-37-49(69)50-38-34-46(42-70(50)82)74-55-19-3-11-27-63(55)79-64-28-12-4-20-56(64)74)71-43-47(75-57-21-5-13-29-65(57)80-66-30-14-6-22-58(66)75)35-39-51(71)52-40-36-48(44-72(52)82)76-59-23-7-15-31-67(59)81-68-32-16-8-24-60(68)76/h1-44H.
What are the key properties of 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide?
3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide has a molecular weight of 1077.23 g/mol, XLogP of 20.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3',7,7'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide is sourced from PubChem (CID 155771935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).