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

C63H42N2S2 — CID 59236562

IUPAC10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine
SMILESCN1c2ccccc2Sc2ccc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(-c6ccc(-c7ccc8c(c7)N(C)c7ccccc7S8)cc6)ccc4-5)cc3)cc21
InChIInChI=1S/C63H42N2S2/c1-64-55-15-7-9-17-59(55)66-61-33-29-45(37-57(61)64)41-23-19-39(20-24-41)43-27-31-49-50-32-28-44(36-54(50)63(53(49)35-43)51-13-5-3-11-47(51)48-12-4-6-14-52(48)63)40-21-25-42(26-22-40)46-30-34-62-58(38-46)65(2)56-16-8-10-18-60(56)67-62/h3-38H,1-2H3
InChIKeyOJMBOYMIPSCQPX-UHFFFAOYSA-N
MW891.18 g/mol
LogP17.16
Rot. Bonds4

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

10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine (PubChem CID 59236562) has the molecular formula C63H42N2S2 and a molecular weight of 891.18 g/mol. Its IUPAC name is 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine
PubChem CID59236562
Molecular FormulaC63H42N2S2
Molecular Weight891.18 g/mol
Exact Mass890.28
IUPAC Name10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine
SMILESCN1c2ccccc2Sc2ccc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(-c6ccc(-c7ccc8c(c7)N(C)c7ccccc7S8)cc6)ccc4-5)cc3)cc21
InChIInChI=1S/C63H42N2S2/c1-64-55-15-7-9-17-59(55)66-61-33-29-45(37-57(61)64)41-23-19-39(20-24-41)43-27-31-49-50-32-28-44(36-54(50)63(53(49)35-43)51-13-5-3-11-47(51)48-12-4-6-14-52(48)63)40-21-25-42(26-22-40)46-30-34-62-58(38-46)65(2)56-16-8-10-18-60(56)67-62/h3-38H,1-2H3
InChIKeyOJMBOYMIPSCQPX-UHFFFAOYSA-N
XLogP17.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.18
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine?
The IUPAC name of 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine (CID 59236562) is 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine.
What is the SMILES notation for 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine?
The canonical SMILES for 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine is CN1c2ccccc2Sc2ccc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(-c6ccc(-c7ccc8c(c7)N(C)c7ccccc7S8)cc6)ccc4-5)cc3)cc21.
What is the InChIKey of 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine?
The InChIKey is OJMBOYMIPSCQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N2S2/c1-64-55-15-7-9-17-59(55)66-61-33-29-45(37-57(61)64)41-23-19-39(20-24-41)43-27-31-49-50-32-28-44(36-54(50)63(53(49)35-43)51-13-5-3-11-47(51)48-12-4-6-14-52(48)63)40-21-25-42(26-22-40)46-30-34-62-58(38-46)65(2)56-16-8-10-18-60(56)67-62/h3-38H,1-2H3.
What are the key properties of 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine?
10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine has a molecular weight of 891.18 g/mol, XLogP of 17.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-[4-[7'-[4-(10-methylphenothiazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenothiazine is sourced from PubChem (CID 59236562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).