1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]

C10H8Cl2F12N3O4P3 — CID 101450297

IUPAC1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]
SMILESFC1(F)COP2(Cl)=NP(Cl)(=NP3(=N2)OCC(F)(F)C(F)(F)C(F)(F)CO3)OCC(F)(F)C1(F)F
InChIInChI=1S/C10H8Cl2F12N3O4P3/c11-32-25-33(12,29-2-6(15,16)9(21,22)5(13,14)1-28-32)27-34(26-32)30-3-7(17,18)10(23,24)8(19,20)4-31-34/h1-4H2
InChIKeyLRPCPLMSHDLKNJ-UHFFFAOYSA-N
MW625.99 g/mol
LogP8.22
Rot. Bonds

About 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]

1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene] (PubChem CID 101450297) has the molecular formula C10H8Cl2F12N3O4P3 and a molecular weight of 625.99 g/mol. Its IUPAC name is 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene].

Molecular Properties

Compound Name1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]
PubChem CID101450297
Molecular FormulaC10H8Cl2F12N3O4P3
Molecular Weight625.99 g/mol
Exact Mass624.89
IUPAC Name1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]
SMILESFC1(F)COP2(Cl)=NP(Cl)(=NP3(=N2)OCC(F)(F)C(F)(F)C(F)(F)CO3)OCC(F)(F)C1(F)F
InChIInChI=1S/C10H8Cl2F12N3O4P3/c11-32-25-33(12,29-2-6(15,16)9(21,22)5(13,14)1-28-32)27-34(26-32)30-3-7(17,18)10(23,24)8(19,20)4-31-34/h1-4H2
InChIKeyLRPCPLMSHDLKNJ-UHFFFAOYSA-N
XLogP8.22
TPSA74.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.99
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]?
The IUPAC name of 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene] (CID 101450297) is 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene].
What is the SMILES notation for 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]?
The canonical SMILES for 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene] is FC1(F)COP2(Cl)=NP(Cl)(=NP3(=N2)OCC(F)(F)C(F)(F)C(F)(F)CO3)OCC(F)(F)C1(F)F.
What is the InChIKey of 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]?
The InChIKey is LRPCPLMSHDLKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F12N3O4P3/c11-32-25-33(12,29-2-6(15,16)9(21,22)5(13,14)1-28-32)27-34(26-32)30-3-7(17,18)10(23,24)8(19,20)4-31-34/h1-4H2.
What are the key properties of 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene]?
1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene] has a molecular weight of 625.99 g/mol, XLogP of 8.22, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1',9'-dichloro-4',4',5,5,5',5',6,6,6',6',7,7-dodecafluorospiro[1,3-dioxa-2λ5-phosphacyclooctane-2,11'-2,8-dioxa-10,12,13-triaza-1λ5,9λ5,11λ5-triphosphabicyclo[7.3.1]trideca-1(13),9,11-triene] is sourced from PubChem (CID 101450297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).