21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione

C32H17N3O2 — CID 631232

IUPAC21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2c3c4ccccc4c4ccc5cccc6c7cccc(c7c3c4c56)n12
InChIInChI=1S/C32H17N3O2/c36-31-33(19-9-2-1-3-10-19)32(37)35-30-24-12-5-4-11-20(24)23-17-16-18-8-6-13-21-22-14-7-15-25(34(31)35)27(22)29(30)28(23)26(18)21/h1-17H
InChIKeyPKXHQIPINYHBMX-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.34
Rot. Bonds1

About 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione

21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione (PubChem CID 631232) has the molecular formula C32H17N3O2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione.

Molecular Properties

Compound Name21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione
PubChem CID631232
Molecular FormulaC32H17N3O2
Molecular Weight475.51 g/mol
Exact Mass475.13
IUPAC Name21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2c3c4ccccc4c4ccc5cccc6c7cccc(c7c3c4c56)n12
InChIInChI=1S/C32H17N3O2/c36-31-33(19-9-2-1-3-10-19)32(37)35-30-24-12-5-4-11-20(24)23-17-16-18-8-6-13-21-22-14-7-15-25(34(31)35)27(22)29(30)28(23)26(18)21/h1-17H
InChIKeyPKXHQIPINYHBMX-UHFFFAOYSA-N
XLogP6.34
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione with MolForge

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CID 2844431
4-Phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308184
9-Fluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308187
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CID 177308188
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CID 10732879
1,8-Dimethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952498
1,8,17-Triphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952499
17-[2,6-Di(propan-2-yl)phenyl]-1,8-dimethyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952500
1,17-Diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139242463
1,8-Diethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139242465

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione?
The IUPAC name of 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione (CID 631232) is 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione.
What is the SMILES notation for 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione?
The canonical SMILES for 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione is O=c1n(-c2ccccc2)c(=O)n2c3c4ccccc4c4ccc5cccc6c7cccc(c7c3c4c56)n12.
What is the InChIKey of 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione?
The InChIKey is PKXHQIPINYHBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3O2/c36-31-33(19-9-2-1-3-10-19)32(37)35-30-24-12-5-4-11-20(24)23-17-16-18-8-6-13-21-22-14-7-15-25(34(31)35)27(22)29(30)28(23)26(18)21/h1-17H.
What are the key properties of 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione?
21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione has a molecular weight of 475.51 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenyl-19,21,23-triazaoctacyclo[16.11.0.02,11.03,8.04,28.012,17.019,23.024,29]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,24,26,28-dodecaene-20,22-dione is sourced from PubChem (CID 631232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).