3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene

C51H57N3 — CID 140791218

IUPAC3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene
SMILESc1cc2ccc1CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc-2nc1
InChIInChI=1S/C51H57N3/c1-4-10-16-43-25-34-49(52-37-43)47-30-21-41(22-31-47)14-8-3-6-12-18-45-27-36-51(54-39-45)48-32-23-42(24-33-48)15-9-2-5-11-17-44-26-35-50(53-38-44)46-28-19-40(13-7-1)20-29-46/h19-39H,1-18H2
InChIKeyUQRUZMIGNVAQDX-UHFFFAOYSA-N
MW712.04 g/mol
LogP13.22
Rot. Bonds

About 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene

3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene (PubChem CID 140791218) has the molecular formula C51H57N3 and a molecular weight of 712.04 g/mol. Its IUPAC name is 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene.

Molecular Properties

Compound Name3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene
PubChem CID140791218
Molecular FormulaC51H57N3
Molecular Weight712.04 g/mol
Exact Mass711.46
IUPAC Name3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene
SMILESc1cc2ccc1CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc-2nc1
InChIInChI=1S/C51H57N3/c1-4-10-16-43-25-34-49(52-37-43)47-30-21-41(22-31-47)14-8-3-6-12-18-45-27-36-51(54-39-45)48-32-23-42(24-33-48)15-9-2-5-11-17-44-26-35-50(53-38-44)46-28-19-40(13-7-1)20-29-46/h19-39H,1-18H2
InChIKeyUQRUZMIGNVAQDX-UHFFFAOYSA-N
XLogP13.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.04
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene?
The IUPAC name of 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene (CID 140791218) is 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene.
What is the SMILES notation for 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene?
The canonical SMILES for 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene is c1cc2ccc1CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc-2nc1.
What is the InChIKey of 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene?
The InChIKey is UQRUZMIGNVAQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N3/c1-4-10-16-43-25-34-49(52-37-43)47-30-21-41(22-31-47)14-8-3-6-12-18-45-27-36-51(54-39-45)48-32-23-42(24-33-48)15-9-2-5-11-17-44-26-35-50(53-38-44)46-28-19-40(13-7-1)20-29-46/h19-39H,1-18H2.
What are the key properties of 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene?
3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene has a molecular weight of 712.04 g/mol, XLogP of 13.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17,31-triazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33]tetrapentaconta-1(43),2,4,12,14,16,18,26(48),27,29(47),30,32,40(44),41,45,49,51,53-octadecaene is sourced from PubChem (CID 140791218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).