9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole

C72H45NOS2Si — CID 177291379

About 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole

9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole (PubChem CID 177291379) has the molecular formula C72H45NOS2Si and a molecular weight of 1032.38 g/mol. Its IUPAC name is 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole
• PubChem CID: 177291379
• Molecular Formula: C72H45NOS2Si
• Molecular Weight: 1032.38 g/mol
• Exact Mass: 1031.27
• IUPAC Name: 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole
• SMILES: c1ccc(-c2cccc3c2sc2c(-c4ccc5c(c4)Oc4ccccc4[Si]5(c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cccc23)cc1
• InChI: InChI=1S/C72H45NOS2Si/c1-2-14-49(15-3-1)55-19-12-21-61-62-22-13-20-56(72(62)76-71(55)61)51-35-43-70-66(44-51)74-65-25-9-11-27-69(65)77(70,54-40-32-48(33-41-54)50-34-42-60-59-18-6-10-26-67(59)75-68(60)45-50)53-38-30-47(31-39-53)46-28-36-52(37-29-46)73-63-23-7-4-16-57(63)58-17-5-8-24-64(58)73/h1-45H
• InChIKey: DCWPHLHLVPBZHV-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 14.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.38
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole?

The IUPAC name of 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole (CID 177291379) is 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole?

The canonical SMILES for 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole is c1ccc(-c2cccc3c2sc2c(-c4ccc5c(c4)Oc4ccccc4[Si]5(c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cccc23)cc1.

What is the InChIKey of 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole?

The InChIKey is DCWPHLHLVPBZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45NOS2Si/c1-2-14-49(15-3-1)55-19-12-21-61-62-22-13-20-56(72(62)76-71(55)61)51-35-43-70-66(44-51)74-65-25-9-11-27-69(65)77(70,54-40-32-48(33-41-54)50-34-42-60-59-18-6-10-26-67(59)75-68(60)45-50)53-38-30-47(31-39-53)46-28-36-52(37-29-46)73-63-23-7-4-16-57(63)58-17-5-8-24-64(58)73/h1-45H.

What are the key properties of 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole?

9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole has a molecular weight of 1032.38 g/mol, XLogP of 17.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[10-(4-dibenzothiophen-3-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 177291379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).