CID 159979214

C273H230BF2Ir3N11O+3 — CID 159979214

IUPAC—
SMILESCC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)[nH+]ccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)[nH+]ccc2c1.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(-c2[nH+]ccc3ccccc23)cc1.c1ccc(-c2[nH+]ccc3ccccc23)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.c1ccc(-c2cc[nH+]c(-c3ccccc3)c2)cc1.c1ccc(-c2cc[nH+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C64H36.C56H62N2O.2C19H19N.C19H18N.2C17H13N.C17H12N.2C15H11N.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;3*1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;3*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*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;2*4-13H,1-3H3;4-7,9-13H,1-3H3;2*1-13H;1-9,11-13H;2*1-11H;1-7,9-11H;;;;/q;;;;-1;;;-1;;;-1;;;;/p+6/b;52-50-;;;;;;;;;;;;;
InChIKeyIMDWQWOUMGZITL-DZPFGQRJSA-T
MW4306.38 g/mol
LogP69.82
Rot. Bonds23

About CID 159979214

CID 159979214 (PubChem CID 159979214) has the molecular formula C273H230BF2Ir3N11O+3 and a molecular weight of 4306.38 g/mol.

Molecular Properties

Compound NameCID 159979214
PubChem CID159979214
Molecular FormulaC273H230BF2Ir3N11O+3
Molecular Weight4306.38 g/mol
Exact Mass4305.72
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)[nH+]ccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)[nH+]ccc2c1.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(-c2[nH+]ccc3ccccc23)cc1.c1ccc(-c2[nH+]ccc3ccccc23)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.c1ccc(-c2cc[nH+]c(-c3ccccc3)c2)cc1.c1ccc(-c2cc[nH+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C64H36.C56H62N2O.2C19H19N.C19H18N.2C17H13N.C17H12N.2C15H11N.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;3*1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;3*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*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;2*4-13H,1-3H3;4-7,9-13H,1-3H3;2*1-13H;1-9,11-13H;2*1-11H;1-7,9-11H;;;;/q;;;;-1;;;-1;;;-1;;;;/p+6/b;52-50-;;;;;;;;;;;;;
InChIKeyIMDWQWOUMGZITL-DZPFGQRJSA-T
XLogP69.82
TPSA160.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms291
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004306.38
LogP ≤ 569.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze CID 159979214 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159979214?
The IUPAC name of CID 159979214 (CID 159979214) is not available.
What is the SMILES notation for CID 159979214?
The canonical SMILES for CID 159979214 is CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)[nH+]ccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)[nH+]ccc2c1.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(-c2[nH+]ccc3ccccc23)cc1.c1ccc(-c2[nH+]ccc3ccccc23)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.c1ccc(-c2cc[nH+]c(-c3ccccc3)c2)cc1.c1ccc(-c2cc[nH+]c(-c3ccccc3)c2)cc1.
What is the InChIKey of CID 159979214?
The InChIKey is IMDWQWOUMGZITL-DZPFGQRJSA-T. The full InChI is InChI=1S/C64H36.C56H62N2O.2C19H19N.C19H18N.2C17H13N.C17H12N.2C15H11N.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;3*1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;3*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*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;2*4-13H,1-3H3;4-7,9-13H,1-3H3;2*1-13H;1-9,11-13H;2*1-11H;1-7,9-11H;;;;/q;;;;-1;;;-1;;;-1;;;;/p+6/b;52-50-;;;;;;;;;;;;;.
What are the key properties of CID 159979214?
CID 159979214 has a molecular weight of 4306.38 g/mol, XLogP of 69.82, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159979214 is sourced from PubChem (CID 159979214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).