2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate

C56H44O6Si — CID 169107836

About 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate

2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 169107836) has the molecular formula C56H44O6Si and a molecular weight of 841.05 g/mol. Its IUPAC name is 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
• PubChem CID: 169107836
• Molecular Formula: C56H44O6Si
• Molecular Weight: 841.05 g/mol
• Exact Mass: 840.29
• IUPAC Name: 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1ccc(-c2ccc3ccc4c([Si](C)(C)c5ccc6ccc7c(-c8ccc(OCCOC(=O)C=C)cc8)ccc8ccc5c6c87)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C56H44O6Si/c1-5-51(57)61-33-31-59-41-19-7-35(8-20-41)43-23-11-37-15-27-47-49(29-17-39-13-25-45(43)53(37)55(39)47)63(3,4)50-30-18-40-14-26-46-44(24-12-38-16-28-48(50)56(40)54(38)46)36-9-21-42(22-10-36)60-32-34-62-52(58)6-2/h5-30H,1-2,31-34H2,3-4H3
• InChIKey: TVZRBUQGGFIVRO-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.05
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate (CID 169107836) is 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(-c2ccc3ccc4c([Si](C)(C)c5ccc6ccc7c(-c8ccc(OCCOC(=O)C=C)cc8)ccc8ccc5c6c87)ccc5ccc2c3c54)cc1.

What is the InChIKey of 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate?

The InChIKey is TVZRBUQGGFIVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44O6Si/c1-5-51(57)61-33-31-59-41-19-7-35(8-20-41)43-23-11-37-15-27-47-49(29-17-39-13-25-45(43)53(37)55(39)47)63(3,4)50-30-18-40-14-26-46-44(24-12-38-16-28-48(50)56(40)54(38)46)36-9-21-42(22-10-36)60-32-34-62-52(58)6-2/h5-30H,1-2,31-34H2,3-4H3.

What are the key properties of 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate?

2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 841.05 g/mol, XLogP of 11.85, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 169107836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).