20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one

C33H20N4O — CID 165126004

About 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one

20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one (PubChem CID 165126004) has the molecular formula C33H20N4O and a molecular weight of 488.55 g/mol. Its IUPAC name is 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one.

Molecular Properties

• Compound Name: 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one
• PubChem CID: 165126004
• Molecular Formula: C33H20N4O
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.16
• IUPAC Name: 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one
• SMILES: O=c1c2ccc(-c3ccccc3)nc2c2c3ccccc3c3nc4ccccc4n3c2n1-c1ccccc1
• InChI: InChI=1S/C33H20N4O/c38-33-25-19-20-26(21-11-3-1-4-12-21)34-30(25)29-23-15-7-8-16-24(23)31-35-27-17-9-10-18-28(27)37(31)32(29)36(33)22-13-5-2-6-14-22/h1-20H
• InChIKey: CSDVMYJCGNHKHI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 52.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one?

The IUPAC name of 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one (CID 165126004) is 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one.

What is the SMILES notation for 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one?

The canonical SMILES for 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one is O=c1c2ccc(-c3ccccc3)nc2c2c3ccccc3c3nc4ccccc4n3c2n1-c1ccccc1.

What is the InChIKey of 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one?

The InChIKey is CSDVMYJCGNHKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4O/c38-33-25-19-20-26(21-11-3-1-4-12-21)34-30(25)29-23-15-7-8-16-24(23)31-35-27-17-9-10-18-28(27)37(31)32(29)36(33)22-13-5-2-6-14-22/h1-20H.

What are the key properties of 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one?

20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one has a molecular weight of 488.55 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one is sourced from PubChem (CID 165126004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).