16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione

C33H26N2O2 — CID 135017342

About 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione

16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 135017342) has the molecular formula C33H26N2O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

• Compound Name: 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione
• PubChem CID: 135017342
• Molecular Formula: C33H26N2O2
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.20
• IUPAC Name: 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5ccnc(c6ccc(c2c36)C1=O)c54
• InChI: InChI=1S/C33H26N2O2/c1-17(2)20-8-6-9-21(18(3)4)31(20)35-32(36)25-13-11-23-22-10-5-7-19-15-16-34-30(27(19)22)24-12-14-26(33(35)37)29(25)28(23)24/h5-18H,1-4H3
• InChIKey: DENPJAJFYKWHRF-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 50.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione?

The IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione (CID 135017342) is 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione.

What is the SMILES notation for 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione?

The canonical SMILES for 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5ccnc(c6ccc(c2c36)C1=O)c54.

What is the InChIKey of 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione?

The InChIKey is DENPJAJFYKWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O2/c1-17(2)20-8-6-9-21(18(3)4)31(20)35-32(36)25-13-11-23-22-10-5-7-19-15-16-34-30(27(19)22)24-12-14-26(33(35)37)29(25)28(23)24/h5-18H,1-4H3.

What are the key properties of 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione?

16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 482.58 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 135017342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).