CID 157312110

C37H3Br12Cl11O12P2-2 — CID 157312110

IUPAC—
SMILESBrc1c(Br)c(Br)c2c(c1Br)O[P-]13(O2)(Oc2c(Br)c(Br)c(Br)c(Br)c2O1)Oc1c(Br)c(Br)c(Br)c(Br)c1O3.Cc1c(Cl)c(Cl)c2c(c1Cl)O[P-]13(O2)(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3
InChIInChI=1S/C19H3Cl11O6P.C18Br12O6P/c1-2-3(20)9(26)15-14(4(2)21)31-37(32-15,33-16-10(27)5(22)6(23)11(28)17(16)34-37)35-18-12(29)7(24)8(25)13(30)19(18)36-37;19-1-2(20)8(26)14-13(7(1)25)31-37(32-14,33-15-9(27)3(21)4(22)10(28)16(15)34-37)35-17-11(29)5(23)6(24)12(30)18(17)36-37/h1H3;/q2*-1
InChIKeyBDDQMQAKTXDTQJ-UHFFFAOYSA-N
MW2050.20 g/mol
LogP26.61
Rot. Bonds

About CID 157312110

CID 157312110 (PubChem CID 157312110) has the molecular formula C37H3Br12Cl11O12P2-2 and a molecular weight of 2050.20 g/mol.

Molecular Properties

Compound NameCID 157312110
PubChem CID157312110
Molecular FormulaC37H3Br12Cl11O12P2-2
Molecular Weight2050.20 g/mol
Exact Mass2032.59
IUPAC Name—
SMILESBrc1c(Br)c(Br)c2c(c1Br)O[P-]13(O2)(Oc2c(Br)c(Br)c(Br)c(Br)c2O1)Oc1c(Br)c(Br)c(Br)c(Br)c1O3.Cc1c(Cl)c(Cl)c2c(c1Cl)O[P-]13(O2)(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3
InChIInChI=1S/C19H3Cl11O6P.C18Br12O6P/c1-2-3(20)9(26)15-14(4(2)21)31-37(32-15,33-16-10(27)5(22)6(23)11(28)17(16)34-37)35-18-12(29)7(24)8(25)13(30)19(18)36-37;19-1-2(20)8(26)14-13(7(1)25)31-37(32-14,33-15-9(27)3(21)4(22)10(28)16(15)34-37)35-17-11(29)5(23)6(24)12(30)18(17)36-37/h1H3;/q2*-1
InChIKeyBDDQMQAKTXDTQJ-UHFFFAOYSA-N
XLogP26.61
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002050.20
LogP ≤ 526.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157312110?
The IUPAC name of CID 157312110 (CID 157312110) is not available.
What is the SMILES notation for CID 157312110?
The canonical SMILES for CID 157312110 is Brc1c(Br)c(Br)c2c(c1Br)O[P-]13(O2)(Oc2c(Br)c(Br)c(Br)c(Br)c2O1)Oc1c(Br)c(Br)c(Br)c(Br)c1O3.Cc1c(Cl)c(Cl)c2c(c1Cl)O[P-]13(O2)(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3.
What is the InChIKey of CID 157312110?
The InChIKey is BDDQMQAKTXDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H3Cl11O6P.C18Br12O6P/c1-2-3(20)9(26)15-14(4(2)21)31-37(32-15,33-16-10(27)5(22)6(23)11(28)17(16)34-37)35-18-12(29)7(24)8(25)13(30)19(18)36-37;19-1-2(20)8(26)14-13(7(1)25)31-37(32-14,33-15-9(27)3(21)4(22)10(28)16(15)34-37)35-17-11(29)5(23)6(24)12(30)18(17)36-37/h1H3;/q2*-1.
What are the key properties of CID 157312110?
CID 157312110 has a molecular weight of 2050.20 g/mol, XLogP of 26.61, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157312110 is sourced from PubChem (CID 157312110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).