9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C37H27N3S — CID 134365315

IUPAC9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESC1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)S5)c2)=NC1c1ccccc1
InChIInChI=1S/C37H27N3S/c1-4-10-24(11-5-1)31-23-32(25-12-6-2-7-13-25)39-36(38-31)29-18-20-30-28(22-29)17-16-26-19-21-33-35(34(26)30)40-37(41-33)27-14-8-3-9-15-27/h1-23,31,37,40H,(H,38,39)
InChIKeyAUOOHCOWJIGSHK-UHFFFAOYSA-N
MW545.71 g/mol
LogP9.34
Rot. Bonds4

About 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 134365315) has the molecular formula C37H27N3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID134365315
Molecular FormulaC37H27N3S
Molecular Weight545.71 g/mol
Exact Mass545.19
IUPAC Name9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESC1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)S5)c2)=NC1c1ccccc1
InChIInChI=1S/C37H27N3S/c1-4-10-24(11-5-1)31-23-32(25-12-6-2-7-13-25)39-36(38-31)29-18-20-30-28(22-29)17-16-26-19-21-33-35(34(26)30)40-37(41-33)27-14-8-3-9-15-27/h1-23,31,37,40H,(H,38,39)
InChIKeyAUOOHCOWJIGSHK-UHFFFAOYSA-N
XLogP9.34
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 134365315) is 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is C1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)S5)c2)=NC1c1ccccc1.
What is the InChIKey of 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is AUOOHCOWJIGSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3S/c1-4-10-24(11-5-1)31-23-32(25-12-6-2-7-13-25)39-36(38-31)29-18-20-30-28(22-29)17-16-26-19-21-33-35(34(26)30)40-37(41-33)27-14-8-3-9-15-27/h1-23,31,37,40H,(H,38,39).
What are the key properties of 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 545.71 g/mol, XLogP of 9.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 134365315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).