5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

C42H30N2O4 — CID 3607857

About 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (PubChem CID 3607857) has the molecular formula C42H30N2O4 and a molecular weight of 626.71 g/mol. Its IUPAC name is 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.

Molecular Properties

• Compound Name: 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
• PubChem CID: 3607857
• Molecular Formula: C42H30N2O4
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.22
• IUPAC Name: 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
• SMILES: O=C1C2CC(c3ccccc3)=C3C4C=CC(C5C(=O)N(c6ccc7ccccc7c6)C(=O)C45)C3C2C(=O)N1c1ccc2ccccc2c1
• InChI: InChI=1S/C42H30N2O4/c45-39-33-22-32(25-10-2-1-3-11-25)34-30-18-19-31(35(34)38(33)42(48)43(39)28-16-14-23-8-4-6-12-26(23)20-28)37-36(30)40(46)44(41(37)47)29-17-15-24-9-5-7-13-27(24)21-29/h1-21,30-31,33,35-38H,22H2
• InChIKey: DNXGTQXYMRVZKP-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?

The IUPAC name of 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (CID 3607857) is 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.

What is the SMILES notation for 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?

The canonical SMILES for 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is O=C1C2CC(c3ccccc3)=C3C4C=CC(C5C(=O)N(c6ccc7ccccc7c6)C(=O)C45)C3C2C(=O)N1c1ccc2ccccc2c1.

What is the InChIKey of 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?

The InChIKey is DNXGTQXYMRVZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2O4/c45-39-33-22-32(25-10-2-1-3-11-25)34-30-18-19-31(35(34)38(33)42(48)43(39)28-16-14-23-8-4-6-12-26(23)20-28)37-36(30)40(46)44(41(37)47)29-17-15-24-9-5-7-13-27(24)21-29/h1-21,30-31,33,35-38H,22H2.

What are the key properties of 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?

5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone has a molecular weight of 626.71 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is sourced from PubChem (CID 3607857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).