4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide

C36H18N3OP — CID 162479655

About 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide

4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide (PubChem CID 162479655) has the molecular formula C36H18N3OP and a molecular weight of 539.53 g/mol. Its IUPAC name is 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide.

Molecular Properties

• Compound Name: 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide
• PubChem CID: 162479655
• Molecular Formula: C36H18N3OP
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.12
• IUPAC Name: 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide
• SMILES: O=P12c3c4ccc5c6ccccc6n(c35)-c3ccc5c6ccccc6n(c5c31)-c1ccc3c5ccccc5n-4c3c12
• InChI: InChI=1S/C36H18N3OP/c40-41-34-29-16-13-22-19-7-1-4-10-25(19)37(31(22)34)28-17-14-23-20-8-3-6-12-27(20)39(32(23)35(28)41)30-18-15-24-21-9-2-5-11-26(21)38(29)33(24)36(30)41/h1-18H
• InChIKey: TVSMQKHPAOCYTP-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 31.86 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide?

The IUPAC name of 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide (CID 162479655) is 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide.

What is the SMILES notation for 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide?

The canonical SMILES for 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide is O=P12c3c4ccc5c6ccccc6n(c35)-c3ccc5c6ccccc6n(c5c31)-c1ccc3c5ccccc5n-4c3c12.

What is the InChIKey of 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide?

The InChIKey is TVSMQKHPAOCYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N3OP/c40-41-34-29-16-13-22-19-7-1-4-10-25(19)37(31(22)34)28-17-14-23-20-8-3-6-12-27(20)39(32(23)35(28)41)30-18-15-24-21-9-2-5-11-26(21)38(29)33(24)36(30)41/h1-18H.

What are the key properties of 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide?

4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide has a molecular weight of 539.53 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,15,26-triaza-1λ5-phosphadodecacyclo[20.15.2.126,33.02,14.03,11.04,36.05,10.015,39.016,21.025,38.027,32.037,40]tetraconta-2(14),3(11),5,7,9,12,16,18,20,22(39),23,25(38),27,29,31,33(40),34,36-octadecaene 1-oxide is sourced from PubChem (CID 162479655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).