CID 53476010

C63H62BF24IrNP+2 — CID 53476010

IUPAC—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.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.[CH]1[CH]CC[CH][CH]CC1.[Ir+3].c1ccncc1
InChIInChI=1S/C32H12BF24.C18H33P.C8H12.C5H5N.Ir/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;/h1-12H;16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;/q-1;;;;+3
InChIKeySEFQHFGUBHMOOQ-UHFFFAOYSA-N
MW1523.15 g/mol
LogP21.14
Rot. Bonds7

About CID 53476010

CID 53476010 (PubChem CID 53476010) has the molecular formula C63H62BF24IrNP+2 and a molecular weight of 1523.15 g/mol.

Molecular Properties

Compound NameCID 53476010
PubChem CID53476010
Molecular FormulaC63H62BF24IrNP+2
Molecular Weight1523.15 g/mol
Exact Mass1523.39
IUPAC Name—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.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.[CH]1[CH]CC[CH][CH]CC1.[Ir+3].c1ccncc1
InChIInChI=1S/C32H12BF24.C18H33P.C8H12.C5H5N.Ir/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;/h1-12H;16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;/q-1;;;;+3
InChIKeySEFQHFGUBHMOOQ-UHFFFAOYSA-N
XLogP21.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001523.15
LogP ≤ 521.14
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 53476010?
The IUPAC name of CID 53476010 (CID 53476010) is not available.
What is the SMILES notation for CID 53476010?
The canonical SMILES for CID 53476010 is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.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.[CH]1[CH]CC[CH][CH]CC1.[Ir+3].c1ccncc1.
What is the InChIKey of CID 53476010?
The InChIKey is SEFQHFGUBHMOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H33P.C8H12.C5H5N.Ir/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;/h1-12H;16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;/q-1;;;;+3.
What are the key properties of CID 53476010?
CID 53476010 has a molecular weight of 1523.15 g/mol, XLogP of 21.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53476010 is sourced from PubChem (CID 53476010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).