13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione

C35H24N2O2 — CID 165019954

About 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione

13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione (PubChem CID 165019954) has the molecular formula C35H24N2O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione.

Molecular Properties

• Compound Name: 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
• PubChem CID: 165019954
• Molecular Formula: C35H24N2O2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.18
• IUPAC Name: 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2ccc3c(c21)c(=O)c1cccc2c(=O)c4ccccc4n3c21
• InChI: InChI=1S/C35H24N2O2/c1-35(2)25-16-7-9-18-27(25)36(21-11-4-3-5-12-21)29-20-19-28-30(31(29)35)34(39)24-15-10-14-23-32(24)37(28)26-17-8-6-13-22(26)33(23)38/h3-20H,1-2H3
• InChIKey: NOVLVUPBDPPNQR-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 41.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione?

The IUPAC name of 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione (CID 165019954) is 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione.

What is the SMILES notation for 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione?

The canonical SMILES for 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione is CC1(C)c2ccccc2N(c2ccccc2)c2ccc3c(c21)c(=O)c1cccc2c(=O)c4ccccc4n3c21.

What is the InChIKey of 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione?

The InChIKey is NOVLVUPBDPPNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O2/c1-35(2)25-16-7-9-18-27(25)36(21-11-4-3-5-12-21)29-20-19-28-30(31(29)35)34(39)24-15-10-14-23-32(24)37(28)26-17-8-6-13-22(26)33(23)38/h3-20H,1-2H3.

What are the key properties of 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione?

13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione has a molecular weight of 504.59 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione is sourced from PubChem (CID 165019954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).