4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine

C45H45N3O9 — CID 134982771

IUPAC4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine
SMILESCOCOc1c2cc(-c3ccncc3)cc1COCc1cc(-c3ccncc3)cc(c1OCOC)COCc1cc(-c3ccncc3)cc(c1OCOC)COC2
InChIInChI=1S/C45H45N3O9/c1-49-28-55-43-37-16-34(31-4-10-46-11-5-31)17-38(43)23-53-25-40-19-36(33-8-14-48-15-9-33)21-42(45(40)57-30-51-3)27-54-26-41-20-35(32-6-12-47-13-7-32)18-39(24-52-22-37)44(41)56-29-50-2/h4-21H,22-30H2,1-3H3
InChIKeySHVFEAQKIOEZGK-UHFFFAOYSA-N
MW771.87 g/mol
LogP8.28
Rot. Bonds12

About 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine

4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine (PubChem CID 134982771) has the molecular formula C45H45N3O9 and a molecular weight of 771.87 g/mol. Its IUPAC name is 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine.

Molecular Properties

Compound Name4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine
PubChem CID134982771
Molecular FormulaC45H45N3O9
Molecular Weight771.87 g/mol
Exact Mass771.32
IUPAC Name4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine
SMILESCOCOc1c2cc(-c3ccncc3)cc1COCc1cc(-c3ccncc3)cc(c1OCOC)COCc1cc(-c3ccncc3)cc(c1OCOC)COC2
InChIInChI=1S/C45H45N3O9/c1-49-28-55-43-37-16-34(31-4-10-46-11-5-31)17-38(43)23-53-25-40-19-36(33-8-14-48-15-9-33)21-42(45(40)57-30-51-3)27-54-26-41-20-35(32-6-12-47-13-7-32)18-39(24-52-22-37)44(41)56-29-50-2/h4-21H,22-30H2,1-3H3
InChIKeySHVFEAQKIOEZGK-UHFFFAOYSA-N
XLogP8.28
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.87
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine?
The IUPAC name of 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine (CID 134982771) is 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine.
What is the SMILES notation for 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine?
The canonical SMILES for 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine is COCOc1c2cc(-c3ccncc3)cc1COCc1cc(-c3ccncc3)cc(c1OCOC)COCc1cc(-c3ccncc3)cc(c1OCOC)COC2.
What is the InChIKey of 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine?
The InChIKey is SHVFEAQKIOEZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N3O9/c1-49-28-55-43-37-16-34(31-4-10-46-11-5-31)17-38(43)23-53-25-40-19-36(33-8-14-48-15-9-33)21-42(45(40)57-30-51-3)27-54-26-41-20-35(32-6-12-47-13-7-32)18-39(24-52-22-37)44(41)56-29-50-2/h4-21H,22-30H2,1-3H3.
What are the key properties of 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine?
4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine has a molecular weight of 771.87 g/mol, XLogP of 8.28, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[25,26,27-tris(methoxymethoxy)-15,23-dipyridin-4-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]pyridine is sourced from PubChem (CID 134982771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).