5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide

C30H17Cl2N2O2P — CID 134317345

IUPAC5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
SMILESO=P12c3c4cc(Cl)cc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cc(Cl)cc(c12)O4
InChIInChI=1S/C30H17Cl2N2O2P/c31-18-14-24-29-26(16-18)36-27-17-19(32)15-25-30(27)37(29,35)28-22(33(24)20-8-3-1-4-9-20)12-7-13-23(28)34(25)21-10-5-2-6-11-21/h1-17H
InChIKeyOCLDIHBVITYTJA-UHFFFAOYSA-N
MW539.36 g/mol
LogP8.30
Rot. Bonds2

About 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide

5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide (PubChem CID 134317345) has the molecular formula C30H17Cl2N2O2P and a molecular weight of 539.36 g/mol. Its IUPAC name is 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide.

Molecular Properties

Compound Name5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
PubChem CID134317345
Molecular FormulaC30H17Cl2N2O2P
Molecular Weight539.36 g/mol
Exact Mass538.04
IUPAC Name5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
SMILESO=P12c3c4cc(Cl)cc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cc(Cl)cc(c12)O4
InChIInChI=1S/C30H17Cl2N2O2P/c31-18-14-24-29-26(16-18)36-27-17-19(32)15-25-30(27)37(29,35)28-22(33(24)20-8-3-1-4-9-20)12-7-13-23(28)34(25)21-10-5-2-6-11-21/h1-17H
InChIKeyOCLDIHBVITYTJA-UHFFFAOYSA-N
XLogP8.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.36
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?
The IUPAC name of 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide (CID 134317345) is 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide.
What is the SMILES notation for 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?
The canonical SMILES for 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide is O=P12c3c4cc(Cl)cc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cc(Cl)cc(c12)O4.
What is the InChIKey of 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?
The InChIKey is OCLDIHBVITYTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Cl2N2O2P/c31-18-14-24-29-26(16-18)36-27-17-19(32)15-25-30(27)37(29,35)28-22(33(24)20-8-3-1-4-9-20)12-7-13-23(28)34(25)21-10-5-2-6-11-21/h1-17H.
What are the key properties of 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?
5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide has a molecular weight of 539.36 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dichloro-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide is sourced from PubChem (CID 134317345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).