10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine

C62H50N2S2 — CID 70890223

IUPAC10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine
SMILESCC1(C)C2=CC(C#CC3C=C4C(=CC3)c3ccc(N5c6ccccc6SC6C=CC=CC65)cc3C4(C)C)CC=C2c2ccc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)cc21
InChIInChI=1S/C62H50N2S2/c1-61(2)49-35-39(23-31-45(49)47-33-27-42(37-51(47)61)41-25-28-43(29-26-41)63-53-13-5-9-17-57(53)65-58-18-10-6-14-54(58)63)21-22-40-24-32-46-48-34-30-44(38-52(48)62(3,4)50(46)36-40)64-55-15-7-11-19-59(55)66-60-20-12-8-16-56(60)64/h5-20,25-40,55,59H,23-24H2,1-4H3
InChIKeyVTTVHDGLZRYVLR-UHFFFAOYSA-N
MW887.23 g/mol
LogP16.34
Rot. Bonds3

About 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine

10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine (PubChem CID 70890223) has the molecular formula C62H50N2S2 and a molecular weight of 887.23 g/mol. Its IUPAC name is 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine
PubChem CID70890223
Molecular FormulaC62H50N2S2
Molecular Weight887.23 g/mol
Exact Mass886.34
IUPAC Name10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine
SMILESCC1(C)C2=CC(C#CC3C=C4C(=CC3)c3ccc(N5c6ccccc6SC6C=CC=CC65)cc3C4(C)C)CC=C2c2ccc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)cc21
InChIInChI=1S/C62H50N2S2/c1-61(2)49-35-39(23-31-45(49)47-33-27-42(37-51(47)61)41-25-28-43(29-26-41)63-53-13-5-9-17-57(53)65-58-18-10-6-14-54(58)63)21-22-40-24-32-46-48-34-30-44(38-52(48)62(3,4)50(46)36-40)64-55-15-7-11-19-59(55)66-60-20-12-8-16-56(60)64/h5-20,25-40,55,59H,23-24H2,1-4H3
InChIKeyVTTVHDGLZRYVLR-UHFFFAOYSA-N
XLogP16.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.23
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine?
The IUPAC name of 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine (CID 70890223) is 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine.
What is the SMILES notation for 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine?
The canonical SMILES for 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine is CC1(C)C2=CC(C#CC3C=C4C(=CC3)c3ccc(N5c6ccccc6SC6C=CC=CC65)cc3C4(C)C)CC=C2c2ccc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)cc21.
What is the InChIKey of 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine?
The InChIKey is VTTVHDGLZRYVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N2S2/c1-61(2)49-35-39(23-31-45(49)47-33-27-42(37-51(47)61)41-25-28-43(29-26-41)63-53-13-5-9-17-57(53)65-58-18-10-6-14-54(58)63)21-22-40-24-32-46-48-34-30-44(38-52(48)62(3,4)50(46)36-40)64-55-15-7-11-19-59(55)66-60-20-12-8-16-56(60)64/h5-20,25-40,55,59H,23-24H2,1-4H3.
What are the key properties of 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine?
10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine has a molecular weight of 887.23 g/mol, XLogP of 16.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[7-[2-[7-(4a,10a-dihydrophenothiazin-10-yl)-9,9-dimethyl-2,3-dihydrofluoren-2-yl]ethynyl]-9,9-dimethyl-6,7-dihydrofluoren-2-yl]phenyl]phenothiazine is sourced from PubChem (CID 70890223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).