10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine

C26H21N2S- — CID 91176778

IUPAC10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine
SMILESC1=CC2=C(CC1)N(CN1c3ccccc3[CH-]c3ccccc31)c1ccccc1S2
InChIInChI=1S/C26H21N2S/c1-3-11-21-19(9-1)17-20-10-2-4-12-22(20)27(21)18-28-23-13-5-7-15-25(23)29-26-16-8-6-14-24(26)28/h1-5,7-13,15-17H,6,14,18H2/q-1
InChIKeyNWLTVHRWVDIKKI-UHFFFAOYSA-N
MW393.54 g/mol
LogP6.87
Rot. Bonds2

About 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine

10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine (PubChem CID 91176778) has the molecular formula C26H21N2S- and a molecular weight of 393.54 g/mol. Its IUPAC name is 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine.

Molecular Properties

Compound Name10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine
PubChem CID91176778
Molecular FormulaC26H21N2S-
Molecular Weight393.54 g/mol
Exact Mass393.14
IUPAC Name10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine
SMILESC1=CC2=C(CC1)N(CN1c3ccccc3[CH-]c3ccccc31)c1ccccc1S2
InChIInChI=1S/C26H21N2S/c1-3-11-21-19(9-1)17-20-10-2-4-12-22(20)27(21)18-28-23-13-5-7-15-25(23)29-26-16-8-6-14-24(26)28/h1-5,7-13,15-17H,6,14,18H2/q-1
InChIKeyNWLTVHRWVDIKKI-UHFFFAOYSA-N
XLogP6.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine?
The IUPAC name of 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine (CID 91176778) is 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine.
What is the SMILES notation for 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine?
The canonical SMILES for 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine is C1=CC2=C(CC1)N(CN1c3ccccc3[CH-]c3ccccc31)c1ccccc1S2.
What is the InChIKey of 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine?
The InChIKey is NWLTVHRWVDIKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2S/c1-3-11-21-19(9-1)17-20-10-2-4-12-22(20)27(21)18-28-23-13-5-7-15-25(23)29-26-16-8-6-14-24(26)28/h1-5,7-13,15-17H,6,14,18H2/q-1.
What are the key properties of 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine?
10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine has a molecular weight of 393.54 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(9H-acridin-9-id-10-ylmethyl)-1,2-dihydrophenothiazine is sourced from PubChem (CID 91176778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).