10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine

C48H30N4S2 — CID 59220798

IUPAC10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine
SMILESc1ccc(-c2c3ccc(N4c5ccccc5Sc5ccccc54)cc3c(-c3ccccn3)c3ccc(N4c5ccccc5Sc5ccccc54)cc23)nc1
InChIInChI=1S/C48H30N4S2/c1-5-19-43-39(15-1)51(40-16-2-6-20-44(40)53-43)31-23-25-33-35(29-31)47(37-13-9-11-27-49-37)34-26-24-32(30-36(34)48(33)38-14-10-12-28-50-38)52-41-17-3-7-21-45(41)54-46-22-8-4-18-42(46)52/h1-30H
InChIKeyDTBCCGIOEDFJAW-UHFFFAOYSA-N
MW726.93 g/mol
LogP13.99
Rot. Bonds4

About 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine

10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine (PubChem CID 59220798) has the molecular formula C48H30N4S2 and a molecular weight of 726.93 g/mol. Its IUPAC name is 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine.

Molecular Properties

Compound Name10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine
PubChem CID59220798
Molecular FormulaC48H30N4S2
Molecular Weight726.93 g/mol
Exact Mass726.19
IUPAC Name10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine
SMILESc1ccc(-c2c3ccc(N4c5ccccc5Sc5ccccc54)cc3c(-c3ccccn3)c3ccc(N4c5ccccc5Sc5ccccc54)cc23)nc1
InChIInChI=1S/C48H30N4S2/c1-5-19-43-39(15-1)51(40-16-2-6-20-44(40)53-43)31-23-25-33-35(29-31)47(37-13-9-11-27-49-37)34-26-24-32(30-36(34)48(33)38-14-10-12-28-50-38)52-41-17-3-7-21-45(41)54-46-22-8-4-18-42(46)52/h1-30H
InChIKeyDTBCCGIOEDFJAW-UHFFFAOYSA-N
XLogP13.99
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine?
The IUPAC name of 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine (CID 59220798) is 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine.
What is the SMILES notation for 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine?
The canonical SMILES for 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine is c1ccc(-c2c3ccc(N4c5ccccc5Sc5ccccc54)cc3c(-c3ccccn3)c3ccc(N4c5ccccc5Sc5ccccc54)cc23)nc1.
What is the InChIKey of 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine?
The InChIKey is DTBCCGIOEDFJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4S2/c1-5-19-43-39(15-1)51(40-16-2-6-20-44(40)53-43)31-23-25-33-35(29-31)47(37-13-9-11-27-49-37)34-26-24-32(30-36(34)48(33)38-14-10-12-28-50-38)52-41-17-3-7-21-45(41)54-46-22-8-4-18-42(46)52/h1-30H.
What are the key properties of 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine?
10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine has a molecular weight of 726.93 g/mol, XLogP of 13.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine is sourced from PubChem (CID 59220798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).