CID 71528335

C74H49BF27PRuS — CID 71528335

IUPAC—
SMILESC[C]1[CH][C](C)[C](c2cccc(-c3c(C)cc(C)cc3C)c2[S-])[C](C)[CH]1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1ccc(P(c2ccc(F)cc2)c2ccc(F)cc2)cc1.[Ru+2]
InChIInChI=1S/C32H12BF24.C24H26S.C18H12F3P.Ru/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;/h1-12H;7-13,25H,1-6H3;1-12H;/q-1;;;+2/p-1
InChIKeyDGABGPZQZZKTRF-UHFFFAOYSA-M
MW1626.07 g/mol
LogP21.39
Rot. Bonds9

About CID 71528335

CID 71528335 (PubChem CID 71528335) has the molecular formula C74H49BF27PRuS and a molecular weight of 1626.07 g/mol.

Molecular Properties

Compound NameCID 71528335
PubChem CID71528335
Molecular FormulaC74H49BF27PRuS
Molecular Weight1626.07 g/mol
Exact Mass1626.20
IUPAC Name—
SMILESC[C]1[CH][C](C)[C](c2cccc(-c3c(C)cc(C)cc3C)c2[S-])[C](C)[CH]1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1ccc(P(c2ccc(F)cc2)c2ccc(F)cc2)cc1.[Ru+2]
InChIInChI=1S/C32H12BF24.C24H26S.C18H12F3P.Ru/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;/h1-12H;7-13,25H,1-6H3;1-12H;/q-1;;;+2/p-1
InChIKeyDGABGPZQZZKTRF-UHFFFAOYSA-M
XLogP21.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001626.07
LogP ≤ 521.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
[3-methyl-5-(trifluoromethyl)phenyl]-diphenylphosphane
CID 19764736
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
1-benzyl-2-(2,4,6-trimethylphenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738382
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139191768
2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139052308
2-(5-fluoro-2-methylphenyl)-1,3,5-trimethylbenzene
CID 91665782
2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 151096565

Frequently Asked Questions

What is the IUPAC name of CID 71528335?
The IUPAC name of CID 71528335 (CID 71528335) is not available.
What is the SMILES notation for CID 71528335?
The canonical SMILES for CID 71528335 is C[C]1[CH][C](C)[C](c2cccc(-c3c(C)cc(C)cc3C)c2[S-])[C](C)[CH]1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1ccc(P(c2ccc(F)cc2)c2ccc(F)cc2)cc1.[Ru+2].
What is the InChIKey of CID 71528335?
The InChIKey is DGABGPZQZZKTRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H12BF24.C24H26S.C18H12F3P.Ru/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;/h1-12H;7-13,25H,1-6H3;1-12H;/q-1;;;+2/p-1.
What are the key properties of CID 71528335?
CID 71528335 has a molecular weight of 1626.07 g/mol, XLogP of 21.39, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71528335 is sourced from PubChem (CID 71528335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).