15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C32H19O2PS — CID 118220294

About 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 118220294) has the molecular formula C32H19O2PS and a molecular weight of 498.54 g/mol. Its IUPAC name is 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 118220294
• Molecular Formula: C32H19O2PS
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.08
• IUPAC Name: 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: S=P12c3c(cc(-c4ccccc4)cc3Oc3ccc4ccccc4c31)Oc1ccc3ccccc3c12
• InChI: InChI=1S/C32H19O2PS/c36-35-30-24-12-6-4-10-21(24)14-16-26(30)33-28-18-23(20-8-2-1-3-9-20)19-29(32(28)35)34-27-17-15-22-11-5-7-13-25(22)31(27)35/h1-19H
• InChIKey: VLPZQNWBWLRRLG-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 118220294) is 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is S=P12c3c(cc(-c4ccccc4)cc3Oc3ccc4ccccc4c31)Oc1ccc3ccccc3c12.

What is the InChIKey of 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is VLPZQNWBWLRRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19O2PS/c36-35-30-24-12-6-4-10-21(24)14-16-26(30)33-28-18-23(20-8-2-1-3-9-20)19-29(32(28)35)34-27-17-15-22-11-5-7-13-25(22)31(27)35/h1-19H.

What are the key properties of 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 498.54 g/mol, XLogP of 7.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 118220294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).