CID 160531245

C310H259BF2Ir4N13O3-2 — CID 160531245

About CID 160531245

CID 160531245 (PubChem CID 160531245) has the molecular formula C310H259BF2Ir4N13O3-2 and a molecular weight of 5032.25 g/mol.

Molecular Properties

• Compound Name: CID 160531245
• PubChem CID: 160531245
• Molecular Formula: C310H259BF2Ir4N13O3-2
• Molecular Weight: 5032.25 g/mol
• Exact Mass: 5031.91
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)nccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)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.Cc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1ccc(-c2[nH+]ccc3ccccc23)cc1.F[B]F.[H]/[O+]=C(\C)C=C(C)O.[Ir].[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.c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.c1ccc(-c2nccc3ccccc23)cc1.c1ccc(-c2nccc3ccccc23)cc1
• InChI: InChI=1S/C64H36.C56H62N2O.2C19H19N.C19H18N.2C17H13N.C17H12N.C16H13N.C16H12N.2C15H11N.C15H10N.C5H8O2.BF2.4Ir/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;2*1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;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;2-11H,1H3;2-8,10-11H,1H3;2*1-11H;1-7,9-11H;3,6H,1-2H3;;;;;/q;;;;-1;;;-1;;-1;;;-1;;;;;;/p+2/b;52-50-
• InChIKey: ZIPDKHQFWLXTFM-XHGSHVEHSA-P
• XLogP: 81.95
• TPSA: 222.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 333
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5032.25
LogP ≤ 5	81.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of CID 160531245?

The IUPAC name of CID 160531245 (CID 160531245) is not available.

What is the SMILES notation for CID 160531245?

The canonical SMILES for CID 160531245 is CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)nccc2c1.CC(C)(C)c1ccc2c(-c3ccccc3)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.Cc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1ccc(-c2[nH+]ccc3ccccc23)cc1.F[B]F.[H]/[O+]=C(\C)C=C(C)O.[Ir].[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.c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.c1ccc(-c2nccc3ccccc23)cc1.c1ccc(-c2nccc3ccccc23)cc1.

What is the InChIKey of CID 160531245?

The InChIKey is ZIPDKHQFWLXTFM-XHGSHVEHSA-P. The full InChI is InChI=1S/C64H36.C56H62N2O.2C19H19N.C19H18N.2C17H13N.C17H12N.C16H13N.C16H12N.2C15H11N.C15H10N.C5H8O2.BF2.4Ir/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;2*1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;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;2-11H,1H3;2-8,10-11H,1H3;2*1-11H;1-7,9-11H;3,6H,1-2H3;;;;;/q;;;;-1;;;-1;;-1;;;-1;;;;;;/p+2/b;52-50-;;;;;;;;;;;;;;;;;.

What are the key properties of CID 160531245?

CID 160531245 has a molecular weight of 5032.25 g/mol, XLogP of 81.95, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160531245 is sourced from PubChem (CID 160531245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).