10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine

C67H46N2S2 — CID 59236394

IUPAC10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine
SMILESCN1c2ccccc2Sc2ccc(-c3ccc(/C=C/c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(/C=C/c6ccc(-c7ccc8c(c7)N(C)c7ccccc7S8)cc6)ccc4-5)cc3)cc21
InChIInChI=1S/C67H46N2S2/c1-68-59-15-7-9-17-63(59)70-65-37-33-49(41-61(65)68)47-29-23-43(24-30-47)19-21-45-27-35-53-54-36-28-46(40-58(54)67(57(53)39-45)55-13-5-3-11-51(55)52-12-4-6-14-56(52)67)22-20-44-25-31-48(32-26-44)50-34-38-66-62(42-50)69(2)60-16-8-10-18-64(60)71-66/h3-42H,1-2H3/b21-19+,22-20+
InChIKeyWCYYUURUUMTJMR-FLFKKZLDSA-N
MW943.25 g/mol
LogP18.17
Rot. Bonds6

About 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine

10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine (PubChem CID 59236394) has the molecular formula C67H46N2S2 and a molecular weight of 943.25 g/mol. Its IUPAC name is 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine
PubChem CID59236394
Molecular FormulaC67H46N2S2
Molecular Weight943.25 g/mol
Exact Mass942.31
IUPAC Name10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine
SMILESCN1c2ccccc2Sc2ccc(-c3ccc(/C=C/c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(/C=C/c6ccc(-c7ccc8c(c7)N(C)c7ccccc7S8)cc6)ccc4-5)cc3)cc21
InChIInChI=1S/C67H46N2S2/c1-68-59-15-7-9-17-63(59)70-65-37-33-49(41-61(65)68)47-29-23-43(24-30-47)19-21-45-27-35-53-54-36-28-46(40-58(54)67(57(53)39-45)55-13-5-3-11-51(55)52-12-4-6-14-56(52)67)22-20-44-25-31-48(32-26-44)50-34-38-66-62(42-50)69(2)60-16-8-10-18-64(60)71-66/h3-42H,1-2H3/b21-19+,22-20+
InChIKeyWCYYUURUUMTJMR-FLFKKZLDSA-N
XLogP18.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.25
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine?
The IUPAC name of 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine (CID 59236394) is 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine.
What is the SMILES notation for 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine?
The canonical SMILES for 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine is CN1c2ccccc2Sc2ccc(-c3ccc(/C=C/c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(/C=C/c6ccc(-c7ccc8c(c7)N(C)c7ccccc7S8)cc6)ccc4-5)cc3)cc21.
What is the InChIKey of 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine?
The InChIKey is WCYYUURUUMTJMR-FLFKKZLDSA-N. The full InChI is InChI=1S/C67H46N2S2/c1-68-59-15-7-9-17-63(59)70-65-37-33-49(41-61(65)68)47-29-23-43(24-30-47)19-21-45-27-35-53-54-36-28-46(40-58(54)67(57(53)39-45)55-13-5-3-11-51(55)52-12-4-6-14-56(52)67)22-20-44-25-31-48(32-26-44)50-34-38-66-62(42-50)69(2)60-16-8-10-18-64(60)71-66/h3-42H,1-2H3/b21-19+,22-20+.
What are the key properties of 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine?
10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine has a molecular weight of 943.25 g/mol, XLogP of 18.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(10-methylphenothiazin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]phenothiazine is sourced from PubChem (CID 59236394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).