10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine

C31H20N2S — CID 59183317

IUPAC10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine
SMILESc1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3cnccc23)cc1
InChIInChI=1S/C31H20N2S/c1-2-10-21(11-3-1)30-22-12-4-5-13-24(22)31(25-20-32-19-18-23(25)30)33-26-14-6-8-16-28(26)34-29-17-9-7-15-27(29)33/h1-20H
InChIKeyHVNXOFOLRDPYDB-UHFFFAOYSA-N
MW452.58 g/mol
LogP8.99
Rot. Bonds2

About 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine

10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine (PubChem CID 59183317) has the molecular formula C31H20N2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine.

Molecular Properties

Compound Name10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine
PubChem CID59183317
Molecular FormulaC31H20N2S
Molecular Weight452.58 g/mol
Exact Mass452.13
IUPAC Name10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine
SMILESc1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3cnccc23)cc1
InChIInChI=1S/C31H20N2S/c1-2-10-21(11-3-1)30-22-12-4-5-13-24(22)31(25-20-32-19-18-23(25)30)33-26-14-6-8-16-28(26)34-29-17-9-7-15-27(29)33/h1-20H
InChIKeyHVNXOFOLRDPYDB-UHFFFAOYSA-N
XLogP8.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine?
The IUPAC name of 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine (CID 59183317) is 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine.
What is the SMILES notation for 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine?
The canonical SMILES for 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine is c1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3cnccc23)cc1.
What is the InChIKey of 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine?
The InChIKey is HVNXOFOLRDPYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2S/c1-2-10-21(11-3-1)30-22-12-4-5-13-24(22)31(25-20-32-19-18-23(25)30)33-26-14-6-8-16-28(26)34-29-17-9-7-15-27(29)33/h1-20H.
What are the key properties of 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine?
10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine has a molecular weight of 452.58 g/mol, XLogP of 8.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-phenylbenzo[g]isoquinolin-10-yl)phenothiazine is sourced from PubChem (CID 59183317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).