25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride

About 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride

25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride (PubChem CID 102254254) has the molecular formula C44H44F4O8 and a molecular weight of 776.82 g/mol. Its IUPAC name is 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride.

Molecular Properties

Compound Name	25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride
PubChem CID	102254254
Molecular Formula	C44H44F4O8
Molecular Weight	776.82 g/mol
Exact Mass	776.30
IUPAC Name	25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride
SMILES	CCCOc1c2cc(C(=O)F)cc1Cc1cc(C(=O)F)cc(c1OCCC)Cc1cc(C(=O)F)cc(c1OCCC)Cc1cc(C(=O)F)cc(c1OCCC)C2
InChI	InChI=1S/C44H44F4O8/c1-5-9-53-37-25-13-27-19-34(42(46)50)21-29(38(27)54-10-6-2)15-31-23-36(44(48)52)24-32(40(31)56-12-8-4)16-30-22-35(43(47)51)20-28(39(30)55-11-7-3)14-26(37)18-33(17-25)41(45)49/h17-24H,5-16H2,1-4H3
InChIKey	LZFWAONCNWHHSX-UHFFFAOYSA-N
XLogP	9.96
TPSA	105.20 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.82
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride?

The IUPAC name of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride (CID 102254254) is 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride.

What is the SMILES notation for 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride?

The canonical SMILES for 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride is CCCOc1c2cc(C(=O)F)cc1Cc1cc(C(=O)F)cc(c1OCCC)Cc1cc(C(=O)F)cc(c1OCCC)Cc1cc(C(=O)F)cc(c1OCCC)C2.

What is the InChIKey of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride?

The InChIKey is LZFWAONCNWHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F4O8/c1-5-9-53-37-25-13-27-19-34(42(46)50)21-29(38(27)54-10-6-2)15-31-23-36(44(48)52)24-32(40(31)56-12-8-4)16-30-22-35(43(47)51)20-28(39(30)55-11-7-3)14-26(37)18-33(17-25)41(45)49/h17-24H,5-16H2,1-4H3.

What are the key properties of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride?

25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride has a molecular weight of 776.82 g/mol, XLogP of 9.96, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride is sourced from PubChem (CID 102254254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).