18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide

C32H21OP — CID 139401149

IUPAC18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2ccc3ccccc3c2-c2ccc3ccccc3c21
InChIInChI=1S/C32H21OP/c33-34(24-12-2-1-3-13-24)30-17-9-8-16-27(30)28-20-18-22-10-4-6-14-25(22)31(28)29-21-19-23-11-5-7-15-26(23)32(29)34/h1-21H
InChIKeyMZHVWRFEYUWRRF-UHFFFAOYSA-N
MW452.49 g/mol
LogP7.28
Rot. Bonds1

About 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide

18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide (PubChem CID 139401149) has the molecular formula C32H21OP and a molecular weight of 452.49 g/mol. Its IUPAC name is 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide.

Molecular Properties

Compound Name18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide
PubChem CID139401149
Molecular FormulaC32H21OP
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Name18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2ccc3ccccc3c2-c2ccc3ccccc3c21
InChIInChI=1S/C32H21OP/c33-34(24-12-2-1-3-13-24)30-17-9-8-16-27(30)28-20-18-22-10-4-6-14-25(22)31(28)29-21-19-23-11-5-7-15-26(23)32(29)34/h1-21H
InChIKeyMZHVWRFEYUWRRF-UHFFFAOYSA-N
XLogP7.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide?
The IUPAC name of 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide (CID 139401149) is 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide.
What is the SMILES notation for 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide?
The canonical SMILES for 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide is O=P1(c2ccccc2)c2ccccc2-c2ccc3ccccc3c2-c2ccc3ccccc3c21.
What is the InChIKey of 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide?
The InChIKey is MZHVWRFEYUWRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21OP/c33-34(24-12-2-1-3-13-24)30-17-9-8-16-27(30)28-20-18-22-10-4-6-14-25(22)31(28)29-21-19-23-11-5-7-15-26(23)32(29)34/h1-21H.
What are the key properties of 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide?
18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide has a molecular weight of 452.49 g/mol, XLogP of 7.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide is sourced from PubChem (CID 139401149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).