12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene

C49H53N3O4 — CID 58621049

IUPAC12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene
SMILESCCCCCCCC1Oc2ccc(cc2)-c2cccc(n2)-c2ccc(cc2)OCCCCCCCCOc2cc(c(-c3ccccn3)cc2-c2ccccn2)O1
InChIInChI=1S/C49H53N3O4/c1-2-3-4-7-10-22-49-55-40-29-25-38(26-30-40)44-21-17-20-43(52-44)37-23-27-39(28-24-37)53-33-15-8-5-6-9-16-34-54-47-36-48(56-49)42(46-19-12-14-32-51-46)35-41(47)45-18-11-13-31-50-45/h11-14,17-21,23-32,35-36,49H,2-10,15-16,22,33-34H2,1H3
InChIKeyBCTGYQFETSNYNM-UHFFFAOYSA-N
MW747.98 g/mol
LogP12.80
Rot. Bonds8

About 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene

12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene (PubChem CID 58621049) has the molecular formula C49H53N3O4 and a molecular weight of 747.98 g/mol. Its IUPAC name is 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene.

Molecular Properties

Compound Name12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene
PubChem CID58621049
Molecular FormulaC49H53N3O4
Molecular Weight747.98 g/mol
Exact Mass747.40
IUPAC Name12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene
SMILESCCCCCCCC1Oc2ccc(cc2)-c2cccc(n2)-c2ccc(cc2)OCCCCCCCCOc2cc(c(-c3ccccn3)cc2-c2ccccn2)O1
InChIInChI=1S/C49H53N3O4/c1-2-3-4-7-10-22-49-55-40-29-25-38(26-30-40)44-21-17-20-43(52-44)37-23-27-39(28-24-37)53-33-15-8-5-6-9-16-34-54-47-36-48(56-49)42(46-19-12-14-32-51-46)35-41(47)45-18-11-13-31-50-45/h11-14,17-21,23-32,35-36,49H,2-10,15-16,22,33-34H2,1H3
InChIKeyBCTGYQFETSNYNM-UHFFFAOYSA-N
XLogP12.80
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene?
The IUPAC name of 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene (CID 58621049) is 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene.
What is the SMILES notation for 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene?
The canonical SMILES for 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene is CCCCCCCC1Oc2ccc(cc2)-c2cccc(n2)-c2ccc(cc2)OCCCCCCCCOc2cc(c(-c3ccccn3)cc2-c2ccccn2)O1.
What is the InChIKey of 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene?
The InChIKey is BCTGYQFETSNYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N3O4/c1-2-3-4-7-10-22-49-55-40-29-25-38(26-30-40)44-21-17-20-43(52-44)37-23-27-39(28-24-37)53-33-15-8-5-6-9-16-34-54-47-36-48(56-49)42(46-19-12-14-32-51-46)35-41(47)45-18-11-13-31-50-45/h11-14,17-21,23-32,35-36,49H,2-10,15-16,22,33-34H2,1H3.
What are the key properties of 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene?
12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene has a molecular weight of 747.98 g/mol, XLogP of 12.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-heptyl-15,17-dipyridin-2-yl-11,13,19,28-tetraoxa-37-azapentacyclo[27.2.2.27,10.12,6.114,18]heptatriaconta-1(31),2(37),3,5,7(36),8,10(35),14,16,18(34),29,32-dodecaene is sourced from PubChem (CID 58621049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).