CID 159397257

C171H138BF2Ir3N5O-3 — CID 159397257

IUPAC—
SMILESCC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.F[B]F.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C64H36.C56H62N2O.C19H18N.C17H12N.C15H10N.BF2.3Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2-1-3;;;/h1-36H;14-35,57H,1-13H3;4-7,9-13H,1-3H3;1-9,11-13H;1-7,9-11H;;;;/q;;3*-1;;;;/b;52-50-;;;;;;;
InChIKeyPWUWLCZUAXPWNJ-APQMIDDPSA-N
MW2904.48 g/mol
LogP46.27
Rot. Bonds15

About CID 159397257

CID 159397257 (PubChem CID 159397257) has the molecular formula C171H138BF2Ir3N5O-3 and a molecular weight of 2904.48 g/mol.

Molecular Properties

Compound NameCID 159397257
PubChem CID159397257
Molecular FormulaC171H138BF2Ir3N5O-3
Molecular Weight2904.48 g/mol
Exact Mass2904.99
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.F[B]F.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C64H36.C56H62N2O.C19H18N.C17H12N.C15H10N.BF2.3Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2-1-3;;;/h1-36H;14-35,57H,1-13H3;4-7,9-13H,1-3H3;1-9,11-13H;1-7,9-11H;;;;/q;;3*-1;;;;/b;52-50-;;;;;;;
InChIKeyPWUWLCZUAXPWNJ-APQMIDDPSA-N
XLogP46.27
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms183
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002904.48
LogP ≤ 546.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159397257?
The IUPAC name of CID 159397257 (CID 159397257) is not available.
What is the SMILES notation for CID 159397257?
The canonical SMILES for CID 159397257 is CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.F[B]F.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of CID 159397257?
The InChIKey is PWUWLCZUAXPWNJ-APQMIDDPSA-N. The full InChI is InChI=1S/C64H36.C56H62N2O.C19H18N.C17H12N.C15H10N.BF2.3Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2-1-3;;;/h1-36H;14-35,57H,1-13H3;4-7,9-13H,1-3H3;1-9,11-13H;1-7,9-11H;;;;/q;;3*-1;;;;/b;52-50-;;;;;;;.
What are the key properties of CID 159397257?
CID 159397257 has a molecular weight of 2904.48 g/mol, XLogP of 46.27, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159397257 is sourced from PubChem (CID 159397257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).