8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide

C30H19N2OP — CID 155451755

IUPAC8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c(c3cnccc3c3ccncc23)-c2ccccc21
InChIInChI=1S/C30H19N2OP/c33-34(20-8-2-1-3-9-20)27-12-6-4-10-23(27)29-25-18-31-16-14-21(25)22-15-17-32-19-26(22)30(29)24-11-5-7-13-28(24)34/h1-19H
InChIKeyJBRRGRHIAOSNLX-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.07
Rot. Bonds1

About 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide

8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide (PubChem CID 155451755) has the molecular formula C30H19N2OP and a molecular weight of 454.47 g/mol. Its IUPAC name is 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide.

Molecular Properties

Compound Name8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide
PubChem CID155451755
Molecular FormulaC30H19N2OP
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c(c3cnccc3c3ccncc23)-c2ccccc21
InChIInChI=1S/C30H19N2OP/c33-34(20-8-2-1-3-9-20)27-12-6-4-10-23(27)29-25-18-31-16-14-21(25)22-15-17-32-19-26(22)30(29)24-11-5-7-13-28(24)34/h1-19H
InChIKeyJBRRGRHIAOSNLX-UHFFFAOYSA-N
XLogP6.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide?
The IUPAC name of 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide (CID 155451755) is 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide.
What is the SMILES notation for 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide?
The canonical SMILES for 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide is O=P1(c2ccccc2)c2ccccc2-c2c(c3cnccc3c3ccncc23)-c2ccccc21.
What is the InChIKey of 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide?
The InChIKey is JBRRGRHIAOSNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N2OP/c33-34(20-8-2-1-3-9-20)27-12-6-4-10-23(27)29-25-18-31-16-14-21(25)22-15-17-32-19-26(22)30(29)24-11-5-7-13-28(24)34/h1-19H.
What are the key properties of 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide?
8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide has a molecular weight of 454.47 g/mol, XLogP of 6.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide is sourced from PubChem (CID 155451755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).