8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide

C27H18NO4P — CID 154595311

IUPAC8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide
SMILESCc1ccc2c(c1)Oc1ccc3c4c1N2c1ccc(C)c2c1P4(=O)c1c(cc(C)cc1O2)O3
InChIInChI=1S/C27H18NO4P/c1-13-4-6-16-20(10-13)30-18-8-9-19-27-23(18)28(16)17-7-5-15(3)24-25(17)33(27,29)26-21(31-19)11-14(2)12-22(26)32-24/h4-12H,1-3H3
InChIKeyATKZTIMHRQETAD-UHFFFAOYSA-N
MW451.42 g/mol
LogP6.35
Rot. Bonds

About 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide

8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide (PubChem CID 154595311) has the molecular formula C27H18NO4P and a molecular weight of 451.42 g/mol. Its IUPAC name is 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide.

Molecular Properties

Compound Name8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide
PubChem CID154595311
Molecular FormulaC27H18NO4P
Molecular Weight451.42 g/mol
Exact Mass451.10
IUPAC Name8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide
SMILESCc1ccc2c(c1)Oc1ccc3c4c1N2c1ccc(C)c2c1P4(=O)c1c(cc(C)cc1O2)O3
InChIInChI=1S/C27H18NO4P/c1-13-4-6-16-20(10-13)30-18-8-9-19-27-23(18)28(16)17-7-5-15(3)24-25(17)33(27,29)26-21(31-19)11-14(2)12-22(26)32-24/h4-12H,1-3H3
InChIKeyATKZTIMHRQETAD-UHFFFAOYSA-N
XLogP6.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide?
The IUPAC name of 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide (CID 154595311) is 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide.
What is the SMILES notation for 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide?
The canonical SMILES for 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide is Cc1ccc2c(c1)Oc1ccc3c4c1N2c1ccc(C)c2c1P4(=O)c1c(cc(C)cc1O2)O3.
What is the InChIKey of 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide?
The InChIKey is ATKZTIMHRQETAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18NO4P/c1-13-4-6-16-20(10-13)30-18-8-9-19-27-23(18)28(16)17-7-5-15(3)24-25(17)33(27,29)26-21(31-19)11-14(2)12-22(26)32-24/h4-12H,1-3H3.
What are the key properties of 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide?
8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide has a molecular weight of 451.42 g/mol, XLogP of 6.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,19,24-trimethyl-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(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide is sourced from PubChem (CID 154595311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).