CID 135082975

C72H72BCl2F24N2PRu — CID 135082975

IUPAC—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.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
InChIInChI=1S/C32H12BF24.C21H26N2.C19H34P.2ClH.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;1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;;;/h1-12H;9-12H,7-8H2,1-6H3;1,17-19H,2-16H2;2*1H;/q-1;;+1;;;+2/p-2
InChIKeyWPEPSESLWZFKQE-UHFFFAOYSA-L
MW1635.10 g/mol
LogP23.76
Rot. Bonds10

About CID 135082975

CID 135082975 (PubChem CID 135082975) has the molecular formula C72H72BCl2F24N2PRu and a molecular weight of 1635.10 g/mol.

Molecular Properties

Compound NameCID 135082975
PubChem CID135082975
Molecular FormulaC72H72BCl2F24N2PRu
Molecular Weight1635.10 g/mol
Exact Mass1634.36
IUPAC Name—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.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
InChIInChI=1S/C32H12BF24.C21H26N2.C19H34P.2ClH.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;1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;;;/h1-12H;9-12H,7-8H2,1-6H3;1,17-19H,2-16H2;2*1H;/q-1;;+1;;;+2/p-2
InChIKeyWPEPSESLWZFKQE-UHFFFAOYSA-L
XLogP23.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001635.10
LogP ≤ 523.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135082975?
The IUPAC name of CID 135082975 (CID 135082975) is not available.
What is the SMILES notation for CID 135082975?
The canonical SMILES for CID 135082975 is Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.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.
What is the InChIKey of CID 135082975?
The InChIKey is WPEPSESLWZFKQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H12BF24.C21H26N2.C19H34P.2ClH.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;1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;;;/h1-12H;9-12H,7-8H2,1-6H3;1,17-19H,2-16H2;2*1H;/q-1;;+1;;;+2/p-2.
What are the key properties of CID 135082975?
CID 135082975 has a molecular weight of 1635.10 g/mol, XLogP of 23.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135082975 is sourced from PubChem (CID 135082975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).