5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate

C41H35BrO2 — CID 129056183

About 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate

5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate (PubChem CID 129056183) has the molecular formula C41H35BrO2 and a molecular weight of 639.63 g/mol. Its IUPAC name is 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate.

Molecular Properties

• Compound Name: 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate
• PubChem CID: 129056183
• Molecular Formula: C41H35BrO2
• Molecular Weight: 639.63 g/mol
• Exact Mass: 638.18
• IUPAC Name: 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCC1(C(=C)CC)c2ccccc2-c2ccc(-c3ccc4ccc5c(Br)ccc6ccc3c4c65)cc21
• InChI: InChI=1S/C41H35BrO2/c1-4-26(3)41(23-9-6-10-24-44-38(43)5-2)35-12-8-7-11-31(35)32-19-16-29(25-36(32)41)30-18-13-27-15-21-34-37(42)22-17-28-14-20-33(30)39(27)40(28)34/h5,7-8,11-22,25H,2-4,6,9-10,23-24H2,1H3
• InChIKey: QNRIZPKJJVAMES-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate?

The IUPAC name of 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate (CID 129056183) is 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate.

What is the SMILES notation for 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate?

The canonical SMILES for 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate is C=CC(=O)OCCCCCC1(C(=C)CC)c2ccccc2-c2ccc(-c3ccc4ccc5c(Br)ccc6ccc3c4c65)cc21.

What is the InChIKey of 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate?

The InChIKey is QNRIZPKJJVAMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35BrO2/c1-4-26(3)41(23-9-6-10-24-44-38(43)5-2)35-12-8-7-11-31(35)32-19-16-29(25-36(32)41)30-18-13-27-15-21-34-37(42)22-17-28-14-20-33(30)39(27)40(28)34/h5,7-8,11-22,25H,2-4,6,9-10,23-24H2,1H3.

What are the key properties of 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate?

5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate has a molecular weight of 639.63 g/mol, XLogP of 11.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate is sourced from PubChem (CID 129056183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).