1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene

C24H12NO3PS — CID 134317292

IUPAC1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene
SMILESS=P12c3c4cccc3Oc3ccc5c(c31)N(c1ccccc1O5)c1cccc(c12)O4
InChIInChI=1S/C24H12NO3PS/c30-29-22-14-6-3-8-17(22)27-18-9-4-10-19(23(18)29)28-20-12-11-16-21(24(20)29)25(14)13-5-1-2-7-15(13)26-16/h1-12H
InChIKeyYBYWOVAPONUQON-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.54
Rot. Bonds

About 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene

1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene (PubChem CID 134317292) has the molecular formula C24H12NO3PS and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene.

Molecular Properties

Compound Name1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene
PubChem CID134317292
Molecular FormulaC24H12NO3PS
Molecular Weight425.41 g/mol
Exact Mass425.03
IUPAC Name1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene
SMILESS=P12c3c4cccc3Oc3ccc5c(c31)N(c1ccccc1O5)c1cccc(c12)O4
InChIInChI=1S/C24H12NO3PS/c30-29-22-14-6-3-8-17(22)27-18-9-4-10-19(23(18)29)28-20-12-11-16-21(24(20)29)25(14)13-5-1-2-7-15(13)26-16/h1-12H
InChIKeyYBYWOVAPONUQON-UHFFFAOYSA-N
XLogP5.54
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene?
The IUPAC name of 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene (CID 134317292) is 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene.
What is the SMILES notation for 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene?
The canonical SMILES for 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene is S=P12c3c4cccc3Oc3ccc5c(c31)N(c1ccccc1O5)c1cccc(c12)O4.
What is the InChIKey of 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene?
The InChIKey is YBYWOVAPONUQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12NO3PS/c30-29-22-14-6-3-8-17(22)27-18-9-4-10-19(23(18)29)28-20-12-11-16-21(24(20)29)25(14)13-5-1-2-7-15(13)26-16/h1-12H.
What are the key properties of 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene?
1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene has a molecular weight of 425.41 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene is sourced from PubChem (CID 134317292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).