3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole

C69H46N4Si — CID 123454068

About 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole

3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole (PubChem CID 123454068) has the molecular formula C69H46N4Si and a molecular weight of 959.24 g/mol. Its IUPAC name is 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole
• PubChem CID: 123454068
• Molecular Formula: C69H46N4Si
• Molecular Weight: 959.24 g/mol
• Exact Mass: 958.35
• IUPAC Name: 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(-c7nc(-c8c9ccccc9cc9ccccc89)nc(-c8c9ccccc9cc9ccccc89)n7)cc6)ccc54)cc3)cc21
• InChI: InChI=1S/C69H46N4Si/c1-74(2)63-26-14-12-24-58(63)59-37-33-47(42-64(59)74)44-31-35-52(36-32-44)73-61-25-13-11-23-57(61)60-41-46(34-38-62(60)73)43-27-29-45(30-28-43)67-70-68(65-53-19-7-3-15-48(53)39-49-16-4-8-20-54(49)65)72-69(71-67)66-55-21-9-5-17-50(55)40-51-18-6-10-22-56(51)66/h3-42H,1-2H3
• InChIKey: WPJXWKZEQVVXIN-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.24
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole?

The IUPAC name of 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole (CID 123454068) is 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole.

What is the SMILES notation for 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole?

The canonical SMILES for 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole is C[Si]1(C)c2ccccc2-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(-c7nc(-c8c9ccccc9cc9ccccc89)nc(-c8c9ccccc9cc9ccccc89)n7)cc6)ccc54)cc3)cc21.

What is the InChIKey of 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole?

The InChIKey is WPJXWKZEQVVXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46N4Si/c1-74(2)63-26-14-12-24-58(63)59-37-33-47(42-64(59)74)44-31-35-52(36-32-44)73-61-25-13-11-23-57(61)60-41-46(34-38-62(60)73)43-27-29-45(30-28-43)67-70-68(65-53-19-7-3-15-48(53)39-49-16-4-8-20-54(49)65)72-69(71-67)66-55-21-9-5-17-50(55)40-51-18-6-10-22-56(51)66/h3-42H,1-2H3.

What are the key properties of 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole?

3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole has a molecular weight of 959.24 g/mol, XLogP of 16.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4,6-di(anthracen-9-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]carbazole is sourced from PubChem (CID 123454068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).