2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene

C50H36S2Si — CID 163721683

About 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene

2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene (PubChem CID 163721683) has the molecular formula C50H36S2Si and a molecular weight of 729.06 g/mol. Its IUPAC name is 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene
• PubChem CID: 163721683
• Molecular Formula: C50H36S2Si
• Molecular Weight: 729.06 g/mol
• Exact Mass: 728.20
• IUPAC Name: 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene
• SMILES: Cc1cc(-c2ccc3sc4ccccc4c3c2)ccc1-c1c(C)ccc2c3c(ccc12)[Si](C)(C)c1cc(-c2ccc4sc5ccccc5c4c2)ccc1-3
• InChI: InChI=1S/C50H36S2Si/c1-29-13-18-39-38(49(29)35-19-14-31(25-30(35)2)32-16-22-45-41(26-32)36-9-5-7-11-43(36)51-45)21-24-47-50(39)40-20-15-34(28-48(40)53(47,3)4)33-17-23-46-42(27-33)37-10-6-8-12-44(37)52-46/h5-28H,1-4H3
• InChIKey: KSCZEWTXYDHUGZ-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.06
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene?

The IUPAC name of 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene (CID 163721683) is 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene.

What is the SMILES notation for 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene?

The canonical SMILES for 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene is Cc1cc(-c2ccc3sc4ccccc4c3c2)ccc1-c1c(C)ccc2c3c(ccc12)[Si](C)(C)c1cc(-c2ccc4sc5ccccc5c4c2)ccc1-3.

What is the InChIKey of 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene?

The InChIKey is KSCZEWTXYDHUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36S2Si/c1-29-13-18-39-38(49(29)35-19-14-31(25-30(35)2)32-16-22-45-41(26-32)36-9-5-7-11-43(36)51-45)21-24-47-50(39)40-20-15-34(28-48(40)53(47,3)4)33-17-23-46-42(27-33)37-10-6-8-12-44(37)52-46/h5-28H,1-4H3.

What are the key properties of 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene?

2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene has a molecular weight of 729.06 g/mol, XLogP of 14.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene is sourced from PubChem (CID 163721683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).