2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene

C58H48N2O2S2 — CID 144761630

IUPAC2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene
SMILESC=C/C=C\C.C=CC.O=C1c2ccc(-c3ccc(N4C5=C(CCC=C5)Sc5ccccc54)cc3)cc2C(=O)c2ccc(-c3ccc(N4C5=C(CCC=C5)Sc5ccccc54)cc3)cc21
InChIInChI=1S/C50H34N2O2S2.C5H8.C3H6/c53-49-38-28-22-34(32-19-25-36(26-20-32)52-43-11-3-7-15-47(43)56-48-16-8-4-12-44(48)52)30-40(38)50(54)37-27-21-33(29-39(37)49)31-17-23-35(24-18-31)51-41-9-1-5-13-45(41)55-46-14-6-2-10-42(46)51;1-3-5-4-2;1-3-2/h1-5,7,9-13,15,17-30H,6,8,14,16H2;3-5H,1H2,2H3;3H,1H2,2H3/b;5-4-;
InChIKeyWTLWSCONBWPBJJ-FXHNQCOHSA-N
MW869.17 g/mol
LogP16.35
Rot. Bonds5

About 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene

2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene (PubChem CID 144761630) has the molecular formula C58H48N2O2S2 and a molecular weight of 869.17 g/mol. Its IUPAC name is 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene.

Molecular Properties

Compound Name2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene
PubChem CID144761630
Molecular FormulaC58H48N2O2S2
Molecular Weight869.17 g/mol
Exact Mass868.32
IUPAC Name2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene
SMILESC=C/C=C\C.C=CC.O=C1c2ccc(-c3ccc(N4C5=C(CCC=C5)Sc5ccccc54)cc3)cc2C(=O)c2ccc(-c3ccc(N4C5=C(CCC=C5)Sc5ccccc54)cc3)cc21
InChIInChI=1S/C50H34N2O2S2.C5H8.C3H6/c53-49-38-28-22-34(32-19-25-36(26-20-32)52-43-11-3-7-15-47(43)56-48-16-8-4-12-44(48)52)30-40(38)50(54)37-27-21-33(29-39(37)49)31-17-23-35(24-18-31)51-41-9-1-5-13-45(41)55-46-14-6-2-10-42(46)51;1-3-5-4-2;1-3-2/h1-5,7,9-13,15,17-30H,6,8,14,16H2;3-5H,1H2,2H3;3H,1H2,2H3/b;5-4-;
InChIKeyWTLWSCONBWPBJJ-FXHNQCOHSA-N
XLogP16.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.17
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)
CID 145125760
4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline
CID 145290995
10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine
CID 89111220
10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane
CID 145291043
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155772051
10-[4-[6-(4-phenothiazin-10-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenothiazine
CID 137467162
2-(9-oxofluoren-2-yl)fluoren-9-one
CID 86119721
10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
CID 89111189
CID 174006889
CID 174006889
(3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole
CID 142314955
10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine
CID 89111120

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene?
The IUPAC name of 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene (CID 144761630) is 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene.
What is the SMILES notation for 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene?
The canonical SMILES for 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene is C=C/C=C\C.C=CC.O=C1c2ccc(-c3ccc(N4C5=C(CCC=C5)Sc5ccccc54)cc3)cc2C(=O)c2ccc(-c3ccc(N4C5=C(CCC=C5)Sc5ccccc54)cc3)cc21.
What is the InChIKey of 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene?
The InChIKey is WTLWSCONBWPBJJ-FXHNQCOHSA-N. The full InChI is InChI=1S/C50H34N2O2S2.C5H8.C3H6/c53-49-38-28-22-34(32-19-25-36(26-20-32)52-43-11-3-7-15-47(43)56-48-16-8-4-12-44(48)52)30-40(38)50(54)37-27-21-33(29-39(37)49)31-17-23-35(24-18-31)51-41-9-1-5-13-45(41)55-46-14-6-2-10-42(46)51;1-3-5-4-2;1-3-2/h1-5,7,9-13,15,17-30H,6,8,14,16H2;3-5H,1H2,2H3;3H,1H2,2H3/b;5-4-;.
What are the key properties of 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene?
2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene has a molecular weight of 869.17 g/mol, XLogP of 16.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene is sourced from PubChem (CID 144761630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).