1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid

C10H14Cl7O12P3 — CID 173306790

IUPAC1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid
SMILESClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H5Cl7.3H3O4P/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;3*1-5(2,3)4/h1-5H;3*(H3,1,2,3,4)
InChIKeyPCCMXFVBNLDVRF-UHFFFAOYSA-N
MW667.30 g/mol
LogP2.46
Rot. Bonds

About 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid

1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid (PubChem CID 173306790) has the molecular formula C10H14Cl7O12P3 and a molecular weight of 667.30 g/mol. Its IUPAC name is 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid.

Molecular Properties

Compound Name1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid
PubChem CID173306790
Molecular FormulaC10H14Cl7O12P3
Molecular Weight667.30 g/mol
Exact Mass663.75
IUPAC Name1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid
SMILESClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H5Cl7.3H3O4P/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;3*1-5(2,3)4/h1-5H;3*(H3,1,2,3,4)
InChIKeyPCCMXFVBNLDVRF-UHFFFAOYSA-N
XLogP2.46
TPSA233.28 Ų
H-Bond Donors9
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.30
LogP ≤ 52.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid?
The IUPAC name of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid (CID 173306790) is 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid.
What is the SMILES notation for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid?
The canonical SMILES for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid is ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid?
The InChIKey is PCCMXFVBNLDVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl7.3H3O4P/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;3*1-5(2,3)4/h1-5H;3*(H3,1,2,3,4).
What are the key properties of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid?
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid has a molecular weight of 667.30 g/mol, XLogP of 2.46, 0 rotatable bonds, 9 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid is sourced from PubChem (CID 173306790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).