2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole

C36H24N2OS — CID 70965383

IUPAC2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole
SMILESC1=C(c2c3ccccc3c(Oc3ccc(-c4nc5ccccc5s4)cc3)c3ccncc23)CCc2ccccc21
InChIInChI=1S/C36H24N2OS/c1-2-8-25-21-26(14-13-23(25)7-1)34-28-9-3-4-10-29(28)35(30-19-20-37-22-31(30)34)39-27-17-15-24(16-18-27)36-38-32-11-5-6-12-33(32)40-36/h1-12,15-22H,13-14H2
InChIKeyBZNIWQBMBWAYBG-UHFFFAOYSA-N
MW532.67 g/mol
LogP9.94
Rot. Bonds4

About 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole

2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole (PubChem CID 70965383) has the molecular formula C36H24N2OS and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole
PubChem CID70965383
Molecular FormulaC36H24N2OS
Molecular Weight532.67 g/mol
Exact Mass532.16
IUPAC Name2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole
SMILESC1=C(c2c3ccccc3c(Oc3ccc(-c4nc5ccccc5s4)cc3)c3ccncc23)CCc2ccccc21
InChIInChI=1S/C36H24N2OS/c1-2-8-25-21-26(14-13-23(25)7-1)34-28-9-3-4-10-29(28)35(30-19-20-37-22-31(30)34)39-27-17-15-24(16-18-27)36-38-32-11-5-6-12-33(32)40-36/h1-12,15-22H,13-14H2
InChIKeyBZNIWQBMBWAYBG-UHFFFAOYSA-N
XLogP9.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole (CID 70965383) is 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole is C1=C(c2c3ccccc3c(Oc3ccc(-c4nc5ccccc5s4)cc3)c3ccncc23)CCc2ccccc21.
What is the InChIKey of 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole?
The InChIKey is BZNIWQBMBWAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2OS/c1-2-8-25-21-26(14-13-23(25)7-1)34-28-9-3-4-10-29(28)35(30-19-20-37-22-31(30)34)39-27-17-15-24(16-18-27)36-38-32-11-5-6-12-33(32)40-36/h1-12,15-22H,13-14H2.
What are the key properties of 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole?
2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole has a molecular weight of 532.67 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(3,4-dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 70965383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).