6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone

C35H24N4O7 — CID 101479894

About 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone

6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone (PubChem CID 101479894) has the molecular formula C35H24N4O7 and a molecular weight of 612.60 g/mol. Its IUPAC name is 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone.

Molecular Properties

• Compound Name: 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone
• PubChem CID: 101479894
• Molecular Formula: C35H24N4O7
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.16
• IUPAC Name: 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone
• SMILES: O=C1C2ON3N4OC5C(=O)N(c6ccccc6)C(=O)C5C4(c4ccccc4)C(=O)C3(c3ccccc3)C2C(=O)N1c1ccccc1
• InChI: InChI=1S/C35H24N4O7/c40-29-25-27(31(42)36(29)23-17-9-3-10-18-23)45-38-34(25,21-13-5-1-6-14-21)33(44)35(22-15-7-2-8-16-22)26-28(46-39(35)38)32(43)37(30(26)41)24-19-11-4-12-20-24/h1-20,25-28H
• InChIKey: JBWLQHBKUZXNKB-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 116.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone?

The IUPAC name of 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone (CID 101479894) is 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone.

What is the SMILES notation for 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone?

The canonical SMILES for 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone is O=C1C2ON3N4OC5C(=O)N(c6ccccc6)C(=O)C5C4(c4ccccc4)C(=O)C3(c3ccccc3)C2C(=O)N1c1ccccc1.

What is the InChIKey of 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone?

The InChIKey is JBWLQHBKUZXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N4O7/c40-29-25-27(31(42)36(29)23-17-9-3-10-18-23)45-38-34(25,21-13-5-1-6-14-21)33(44)35(22-15-7-2-8-16-22)26-28(46-39(35)38)32(43)37(30(26)41)24-19-11-4-12-20-24/h1-20,25-28H.

What are the key properties of 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone?

6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone has a molecular weight of 612.60 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone is sourced from PubChem (CID 101479894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).