CID 23670557

C43H31BCl2F19LiSi2Zr+2 — CID 23670557

IUPAC—
SMILESC[C]1[C](C)[C](C)[C]([Si](C)(C)c2c(F)c(F)c([B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)[C]1C.C[Si](C)(C)[C]1[CH][CH][CH][CH]1.Cl[Zr+2]Cl.[Li+]
InChIInChI=1S/C35H18BF19Si.C8H13Si.2ClH.Li.Zr/c1-7-8(2)10(4)34(9(7)3)56(5,6)35-32(54)21(43)14(22(44)33(35)55)36(11-15(37)23(45)29(51)24(46)16(11)38,12-17(39)25(47)30(52)26(48)18(12)40)13-19(41)27(49)31(53)28(50)20(13)42;1-9(2,3)8-6-4-5-7-8;;;;/h1-6H3;4-7H,1-3H3;2*1H;;/q-1;;;;+1;+4/p-2
InChIKeyRZOWRQRSCBTZDM-UHFFFAOYSA-L
MW1144.74 g/mol
LogP8.78
Rot. Bonds7

About CID 23670557

CID 23670557 (PubChem CID 23670557) has the molecular formula C43H31BCl2F19LiSi2Zr+2 and a molecular weight of 1144.74 g/mol.

Molecular Properties

Compound NameCID 23670557
PubChem CID23670557
Molecular FormulaC43H31BCl2F19LiSi2Zr+2
Molecular Weight1144.74 g/mol
Exact Mass1142.03
IUPAC Name—
SMILESC[C]1[C](C)[C](C)[C]([Si](C)(C)c2c(F)c(F)c([B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)[C]1C.C[Si](C)(C)[C]1[CH][CH][CH][CH]1.Cl[Zr+2]Cl.[Li+]
InChIInChI=1S/C35H18BF19Si.C8H13Si.2ClH.Li.Zr/c1-7-8(2)10(4)34(9(7)3)56(5,6)35-32(54)21(43)14(22(44)33(35)55)36(11-15(37)23(45)29(51)24(46)16(11)38,12-17(39)25(47)30(52)26(48)18(12)40)13-19(41)27(49)31(53)28(50)20(13)42;1-9(2,3)8-6-4-5-7-8;;;;/h1-6H3;4-7H,1-3H3;2*1H;;/q-1;;;;+1;+4/p-2
InChIKeyRZOWRQRSCBTZDM-UHFFFAOYSA-L
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.74
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 23670557?
The IUPAC name of CID 23670557 (CID 23670557) is not available.
What is the SMILES notation for CID 23670557?
The canonical SMILES for CID 23670557 is C[C]1[C](C)[C](C)[C]([Si](C)(C)c2c(F)c(F)c([B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)[C]1C.C[Si](C)(C)[C]1[CH][CH][CH][CH]1.Cl[Zr+2]Cl.[Li+].
What is the InChIKey of CID 23670557?
The InChIKey is RZOWRQRSCBTZDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H18BF19Si.C8H13Si.2ClH.Li.Zr/c1-7-8(2)10(4)34(9(7)3)56(5,6)35-32(54)21(43)14(22(44)33(35)55)36(11-15(37)23(45)29(51)24(46)16(11)38,12-17(39)25(47)30(52)26(48)18(12)40)13-19(41)27(49)31(53)28(50)20(13)42;1-9(2,3)8-6-4-5-7-8;;;;/h1-6H3;4-7H,1-3H3;2*1H;;/q-1;;;;+1;+4/p-2.
What are the key properties of CID 23670557?
CID 23670557 has a molecular weight of 1144.74 g/mol, XLogP of 8.78, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23670557 is sourced from PubChem (CID 23670557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).