CID 139137964

C82H72BF24GaN4- — CID 139137964

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.Cc1ccccc1.Cc1ccccc1.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.[Ga]
InChIInChI=1S/C32H12BF24.2C18H22N2.2C7H8.Ga/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;2*1-13(2)16-9-7-10-17(14(3)4)18(16)20-12-15-8-5-6-11-19-15;2*1-7-5-3-2-4-6-7;/h1-12H;2*5-14H,1-4H3;2*2-6H,1H3;/q-1;;;;;/b;2*20-12+;;;
InChIKeySONVTSXKFGIMAL-LGUAZDRUSA-N
MW1649.99 g/mol
LogP24.98
Rot. Bonds12

About CID 139137964

CID 139137964 (PubChem CID 139137964) has the molecular formula C82H72BF24GaN4- and a molecular weight of 1649.99 g/mol.

Molecular Properties

Compound NameCID 139137964
PubChem CID139137964
Molecular FormulaC82H72BF24GaN4-
Molecular Weight1649.99 g/mol
Exact Mass1648.47
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.Cc1ccccc1.Cc1ccccc1.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.[Ga]
InChIInChI=1S/C32H12BF24.2C18H22N2.2C7H8.Ga/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;2*1-13(2)16-9-7-10-17(14(3)4)18(16)20-12-15-8-5-6-11-19-15;2*1-7-5-3-2-4-6-7;/h1-12H;2*5-14H,1-4H3;2*2-6H,1H3;/q-1;;;;;/b;2*20-12+;;;
InChIKeySONVTSXKFGIMAL-LGUAZDRUSA-N
XLogP24.98
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001649.99
LogP ≤ 524.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139137964?
The IUPAC name of CID 139137964 (CID 139137964) is not available.
What is the SMILES notation for CID 139137964?
The canonical SMILES for CID 139137964 is CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.Cc1ccccc1.Cc1ccccc1.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.[Ga].
What is the InChIKey of CID 139137964?
The InChIKey is SONVTSXKFGIMAL-LGUAZDRUSA-N. The full InChI is InChI=1S/C32H12BF24.2C18H22N2.2C7H8.Ga/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;2*1-13(2)16-9-7-10-17(14(3)4)18(16)20-12-15-8-5-6-11-19-15;2*1-7-5-3-2-4-6-7;/h1-12H;2*5-14H,1-4H3;2*2-6H,1H3;/q-1;;;;;/b;2*20-12+;;;.
What are the key properties of CID 139137964?
CID 139137964 has a molecular weight of 1649.99 g/mol, XLogP of 24.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139137964 is sourced from PubChem (CID 139137964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).