16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

C32H25N3O2 — CID 135017343

About 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (PubChem CID 135017343) has the molecular formula C32H25N3O2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

Molecular Properties

• Compound Name: 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
• PubChem CID: 135017343
• Molecular Formula: C32H25N3O2
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.19
• IUPAC Name: 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4nccc5ccnc(c6ccc(c2c36)C1=O)c54
• InChI: InChI=1S/C32H25N3O2/c1-16(2)19-6-5-7-20(17(3)4)30(19)35-31(36)23-10-8-21-26-22(9-11-24(27(23)26)32(35)37)29-25-18(13-15-34-29)12-14-33-28(21)25/h5-17H,1-4H3
• InChIKey: CCNGNRHVLMNWSJ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 63.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (CID 135017343) is 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

What is the SMILES notation for 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The canonical SMILES for 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4nccc5ccnc(c6ccc(c2c36)C1=O)c54.

What is the InChIKey of 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The InChIKey is CCNGNRHVLMNWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O2/c1-16(2)19-6-5-7-20(17(3)4)30(19)35-31(36)23-10-8-21-26-22(9-11-24(27(23)26)32(35)37)29-25-18(13-15-34-29)12-14-33-28(21)25/h5-17H,1-4H3.

What are the key properties of 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione has a molecular weight of 483.57 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is sourced from PubChem (CID 135017343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).