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

C49H32N4S — CID 145261293

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

2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 145261293) has the molecular formula C49H32N4S and a molecular weight of 708.89 g/mol. Its IUPAC name is 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 145261293
• Molecular Formula: C49H32N4S
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.23
• IUPAC Name: 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• SMILES: c1ccc(-c2cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)n2)cc1
• InChI: InChI=1S/C49H32N4S/c1-4-12-31(13-5-1)41-30-42(35-22-26-40-39-18-10-11-19-43(39)53(44(40)29-35)37-16-8-3-9-17-37)51-48(50-41)36-23-25-38-34(28-36)21-20-32-24-27-45-47(46(32)38)52-49(54-45)33-14-6-2-7-15-33/h1-30,49,52H
• InChIKey: GHNXYHABCNMHDQ-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 145261293) is 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

What is the SMILES notation for 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The canonical SMILES for 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)n2)cc1.

What is the InChIKey of 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The InChIKey is GHNXYHABCNMHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4S/c1-4-12-31(13-5-1)41-30-42(35-22-26-40-39-18-10-11-19-43(39)53(44(40)29-35)37-16-8-3-9-17-37)51-48(50-41)36-23-25-38-34(28-36)21-20-32-24-27-45-47(46(32)38)52-49(54-45)33-14-6-2-7-15-33/h1-30,49,52H.

What are the key properties of 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 708.89 g/mol, XLogP of 13.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 145261293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).