9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole

C45H33N3S2 — CID 163783401

About 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole

9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole (PubChem CID 163783401) has the molecular formula C45H33N3S2 and a molecular weight of 679.91 g/mol. Its IUPAC name is 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 163783401
• Molecular Formula: C45H33N3S2
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.21
• IUPAC Name: 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole
• SMILES: CC1CC=C(c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccccc7)nc6c54)c3)n2)C2Sc3ccccc3C12C
• InChI: InChI=1S/C45H33N3S2/c1-27-17-22-34(42-45(27,2)35-15-9-10-16-38(35)49-42)37-26-36(28-11-5-3-6-12-28)46-43(47-37)32-20-23-33-31(25-32)19-18-29-21-24-39-41(40(29)33)48-44(50-39)30-13-7-4-8-14-30/h3-16,18-27,42H,17H2,1-2H3
• InChIKey: MQNLNLDKYIVBCO-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
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 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole (CID 163783401) is 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole.

What is the SMILES notation for 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole?

The canonical SMILES for 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole is CC1CC=C(c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccccc7)nc6c54)c3)n2)C2Sc3ccccc3C12C.

What is the InChIKey of 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole?

The InChIKey is MQNLNLDKYIVBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3S2/c1-27-17-22-34(42-45(27,2)35-15-9-10-16-38(35)49-42)37-26-36(28-11-5-3-6-12-28)46-43(47-37)32-20-23-33-31(25-32)19-18-29-21-24-39-41(40(29)33)48-44(50-39)30-13-7-4-8-14-30/h3-16,18-27,42H,17H2,1-2H3.

What are the key properties of 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole?

9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 679.91 g/mol, XLogP of 12.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 163783401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).