21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione

C28H13N5O3 — CID 71113515

IUPAC21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
SMILESO=C1c2ccc3c(=O)n4c5cc6nccnc6cc5nc4c4ccc(c2c34)C(=O)N1c1ccccc1
InChIInChI=1S/C28H13N5O3/c34-26-17-7-6-15-23-16(8-9-18(24(17)23)27(35)32(26)14-4-2-1-3-5-14)28(36)33-22-13-20-19(29-10-11-30-20)12-21(22)31-25(15)33/h1-13H
InChIKeyDCHRWOOUUZYNLO-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.34
Rot. Bonds1

About 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione

21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione (PubChem CID 71113515) has the molecular formula C28H13N5O3 and a molecular weight of 467.44 g/mol. Its IUPAC name is 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione.

Molecular Properties

Compound Name21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
PubChem CID71113515
Molecular FormulaC28H13N5O3
Molecular Weight467.44 g/mol
Exact Mass467.10
IUPAC Name21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
SMILESO=C1c2ccc3c(=O)n4c5cc6nccnc6cc5nc4c4ccc(c2c34)C(=O)N1c1ccccc1
InChIInChI=1S/C28H13N5O3/c34-26-17-7-6-15-23-16(8-9-18(24(17)23)27(35)32(26)14-4-2-1-3-5-14)28(36)33-22-13-20-19(29-10-11-30-20)12-21(22)31-25(15)33/h1-13H
InChIKeyDCHRWOOUUZYNLO-UHFFFAOYSA-N
XLogP4.34
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The IUPAC name of 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione (CID 71113515) is 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione.
What is the SMILES notation for 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The canonical SMILES for 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione is O=C1c2ccc3c(=O)n4c5cc6nccnc6cc5nc4c4ccc(c2c34)C(=O)N1c1ccccc1.
What is the InChIKey of 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The InChIKey is DCHRWOOUUZYNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13N5O3/c34-26-17-7-6-15-23-16(8-9-18(24(17)23)27(35)32(26)14-4-2-1-3-5-14)28(36)33-22-13-20-19(29-10-11-30-20)12-21(22)31-25(15)33/h1-13H.
What are the key properties of 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione has a molecular weight of 467.44 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione is sourced from PubChem (CID 71113515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).