3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione

C34H16N4O2 — CID 56841966

IUPAC3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione
SMILESO=c1c2ccc3c4c(ccc(c24)c2nc4cccc5cccc(c54)n12)c(=O)n1c2cccc4cccc(nc31)c42
InChIInChI=1S/C34H16N4O2/c39-33-21-16-14-20-30-22(34(40)38-26-12-4-8-18-6-2-10-24(28(18)26)36-32(20)38)15-13-19(29(21)30)31-35-23-9-1-5-17-7-3-11-25(27(17)23)37(31)33/h1-16H
InChIKeyIPYWJOCVDVIJND-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.65
Rot. Bonds

About 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione

3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione (PubChem CID 56841966) has the molecular formula C34H16N4O2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione.

Molecular Properties

Compound Name3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione
PubChem CID56841966
Molecular FormulaC34H16N4O2
Molecular Weight512.53 g/mol
Exact Mass512.13
IUPAC Name3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione
SMILESO=c1c2ccc3c4c(ccc(c24)c2nc4cccc5cccc(c54)n12)c(=O)n1c2cccc4cccc(nc31)c42
InChIInChI=1S/C34H16N4O2/c39-33-21-16-14-20-30-22(34(40)38-26-12-4-8-18-6-2-10-24(28(18)26)36-32(20)38)15-13-19(29(21)30)31-35-23-9-1-5-17-7-3-11-25(27(17)23)37(31)33/h1-16H
InChIKeyIPYWJOCVDVIJND-UHFFFAOYSA-N
XLogP6.65
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione?
The IUPAC name of 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione (CID 56841966) is 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione.
What is the SMILES notation for 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione?
The canonical SMILES for 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione is O=c1c2ccc3c4c(ccc(c24)c2nc4cccc5cccc(c54)n12)c(=O)n1c2cccc4cccc(nc31)c42.
What is the InChIKey of 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione?
The InChIKey is IPYWJOCVDVIJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16N4O2/c39-33-21-16-14-20-30-22(34(40)38-26-12-4-8-18-6-2-10-24(28(18)26)36-32(20)38)15-13-19(29(21)30)31-35-23-9-1-5-17-7-3-11-25(27(17)23)37(31)33/h1-16H.
What are the key properties of 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione?
3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione has a molecular weight of 512.53 g/mol, XLogP of 6.65, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione is sourced from PubChem (CID 56841966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).