5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate

C45H44O2 — CID 118655221

IUPAC5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(C(=C)CC)c2ccccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
InChIInChI=1S/C45H44O2/c1-7-29(3)45(24-12-9-13-25-47-41(46)8-2)39-15-11-10-14-36(39)37-22-19-31(28-40(37)45)35-21-18-30-16-17-32-26-34(44(4,5)6)27-33-20-23-38(35)43(30)42(32)33/h8,10-11,14-23,26-28H,2-3,7,9,12-13,24-25H2,1,4-6H3
InChIKeyDVQYAWCUDHGVOE-UHFFFAOYSA-N
MW616.85 g/mol
LogP12.07
Rot. Bonds10

About 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate

5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate (PubChem CID 118655221) has the molecular formula C45H44O2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
PubChem CID118655221
Molecular FormulaC45H44O2
Molecular Weight616.85 g/mol
Exact Mass616.33
IUPAC Name5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(C(=C)CC)c2ccccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
InChIInChI=1S/C45H44O2/c1-7-29(3)45(24-12-9-13-25-47-41(46)8-2)39-15-11-10-14-36(39)37-22-19-31(28-40(37)45)35-21-18-30-16-17-32-26-34(44(4,5)6)27-33-20-23-38(35)43(30)42(32)33/h8,10-11,14-23,26-28H,2-3,7,9,12-13,24-25H2,1,4-6H3
InChIKeyDVQYAWCUDHGVOE-UHFFFAOYSA-N
XLogP12.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate?
The IUPAC name of 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate (CID 118655221) is 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate.
What is the SMILES notation for 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate?
The canonical SMILES for 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate is C=CC(=O)OCCCCCC1(C(=C)CC)c2ccccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21.
What is the InChIKey of 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate?
The InChIKey is DVQYAWCUDHGVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O2/c1-7-29(3)45(24-12-9-13-25-47-41(46)8-2)39-15-11-10-14-36(39)37-22-19-31(28-40(37)45)35-21-18-30-16-17-32-26-34(44(4,5)6)27-33-20-23-38(35)43(30)42(32)33/h8,10-11,14-23,26-28H,2-3,7,9,12-13,24-25H2,1,4-6H3.
What are the key properties of 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate?
5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate has a molecular weight of 616.85 g/mol, XLogP of 12.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate is sourced from PubChem (CID 118655221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).