22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C28H16NO2PS — CID 134317460

About 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 134317460) has the molecular formula C28H16NO2PS and a molecular weight of 461.48 g/mol. Its IUPAC name is 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 134317460
• Molecular Formula: C28H16NO2PS
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.06
• IUPAC Name: 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: S=P12c3c4cccc3Oc3cccc(c31)N(c1cccc3ccccc13)c1cccc(c12)O4
• InChI: InChI=1S/C28H16NO2PS/c33-32-26-20-11-4-13-22(26)30-24-15-6-16-25(28(24)32)31-23-14-5-12-21(27(23)32)29(20)19-10-3-8-17-7-1-2-9-18(17)19/h1-16H
• InChIKey: IEFWPQRFUVRWJE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	6.59
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 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 134317460) is 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is S=P12c3c4cccc3Oc3cccc(c31)N(c1cccc3ccccc13)c1cccc(c12)O4.

What is the InChIKey of 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is IEFWPQRFUVRWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16NO2PS/c33-32-26-20-11-4-13-22(26)30-24-15-6-16-25(28(24)32)31-23-14-5-12-21(27(23)32)29(20)19-10-3-8-17-7-1-2-9-18(17)19/h1-16H.

What are the key properties of 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 461.48 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-naphthalen-1-yl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 134317460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).