4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate

C58H54O2 — CID 118655175

About 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate

4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate (PubChem CID 118655175) has the molecular formula C58H54O2 and a molecular weight of 783.07 g/mol. Its IUPAC name is 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate.

Molecular Properties

• Compound Name: 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate
• PubChem CID: 118655175
• Molecular Formula: C58H54O2
• Molecular Weight: 783.07 g/mol
• Exact Mass: 782.41
• IUPAC Name: 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCC1(C(=C)C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(C5=CC=C6C=CC7=CC(C(C)(C)C)=CC8=CC=C5C6C87)ccc3-4)cc21
• InChI: InChI=1S/C58H54O2/c1-9-53(59)60-29-13-12-28-58(35(2)3)49-15-11-10-14-44(49)47-25-20-38(33-52(47)58)37-19-24-45-46-26-21-39(34-51(46)57(7,8)50(45)32-37)43-23-18-36-16-17-40-30-42(56(4,5)6)31-41-22-27-48(43)55(36)54(40)41/h9-11,14-27,30-34,54-55H,1-2,12-13,28-29H2,3-8H3
• InChIKey: FQXKVCASKGXTLT-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.07
LogP ≤ 5	14.31
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate?

The IUPAC name of 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate (CID 118655175) is 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate.

What is the SMILES notation for 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate?

The canonical SMILES for 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate is C=CC(=O)OCCCCC1(C(=C)C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(C5=CC=C6C=CC7=CC(C(C)(C)C)=CC8=CC=C5C6C87)ccc3-4)cc21.

What is the InChIKey of 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate?

The InChIKey is FQXKVCASKGXTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54O2/c1-9-53(59)60-29-13-12-28-58(35(2)3)49-15-11-10-14-44(49)47-25-20-38(33-52(47)58)37-19-24-45-46-26-21-39(34-51(46)57(7,8)50(45)32-37)43-23-18-36-16-17-40-30-42(56(4,5)6)31-41-22-27-48(43)55(36)54(40)41/h9-11,14-27,30-34,54-55H,1-2,12-13,28-29H2,3-8H3.

What are the key properties of 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate?

4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate has a molecular weight of 783.07 g/mol, XLogP of 14.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate is sourced from PubChem (CID 118655175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).