CID 161182687

C167H117AlCuIrN15O2PSi- — CID 161182687

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Cu+2].[H]/P=N/[2H].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C58H42N2Si.C44H32N2.C32H16N8.C12H10O.C11H8N.C10H9NO.Al.Cu.Ir.H2NP/c1-8-22-43(23-9-1)55-39-49(40-56(59-55)44-24-10-2-11-25-44)47-36-48(50-41-57(45-26-12-3-13-27-45)60-58(42-50)46-28-14-4-15-29-46)38-54(37-47)61(51-30-16-5-17-31-51,52-32-18-6-19-33-52)53-34-20-7-21-35-53;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;1-2/h1-42H;1-32H;1-16H;1-9,13H;1-6,8-9H;2-6,12H,1H3;;;;1-2H/q;;-2;;-1;;2*+2;;/p-2/i/hD
InChIKeyRHCJFRJQHLZCEY-DYCDLGHISA-L
MW2708.69 g/mol
LogP39.22
Rot. Bonds23

About CID 161182687

CID 161182687 (PubChem CID 161182687) has the molecular formula C167H117AlCuIrN15O2PSi- and a molecular weight of 2708.69 g/mol.

Molecular Properties

Compound NameCID 161182687
PubChem CID161182687
Molecular FormulaC167H117AlCuIrN15O2PSi-
Molecular Weight2708.69 g/mol
Exact Mass2706.78
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Cu+2].[H]/P=N/[2H].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C58H42N2Si.C44H32N2.C32H16N8.C12H10O.C11H8N.C10H9NO.Al.Cu.Ir.H2NP/c1-8-22-43(23-9-1)55-39-49(40-56(59-55)44-24-10-2-11-25-44)47-36-48(50-41-57(45-26-12-3-13-27-45)60-58(42-50)46-28-14-4-15-29-46)38-54(37-47)61(51-30-16-5-17-31-51,52-32-18-6-19-33-52)53-34-20-7-21-35-53;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;1-2/h1-42H;1-32H;1-16H;1-9,13H;1-6,8-9H;2-6,12H,1H3;;;;1-2H/q;;-2;;-1;;2*+2;;/p-2/i/hD
InChIKeyRHCJFRJQHLZCEY-DYCDLGHISA-L
XLogP39.22
TPSA205.89 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002708.69
LogP ≤ 539.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161182687?
The IUPAC name of CID 161182687 (CID 161182687) is not available.
What is the SMILES notation for CID 161182687?
The canonical SMILES for CID 161182687 is Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Cu+2].[H]/P=N/[2H].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of CID 161182687?
The InChIKey is RHCJFRJQHLZCEY-DYCDLGHISA-L. The full InChI is InChI=1S/C58H42N2Si.C44H32N2.C32H16N8.C12H10O.C11H8N.C10H9NO.Al.Cu.Ir.H2NP/c1-8-22-43(23-9-1)55-39-49(40-56(59-55)44-24-10-2-11-25-44)47-36-48(50-41-57(45-26-12-3-13-27-45)60-58(42-50)46-28-14-4-15-29-46)38-54(37-47)61(51-30-16-5-17-31-51,52-32-18-6-19-33-52)53-34-20-7-21-35-53;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;1-2/h1-42H;1-32H;1-16H;1-9,13H;1-6,8-9H;2-6,12H,1H3;;;;1-2H/q;;-2;;-1;;2*+2;;/p-2/i/hD.
What are the key properties of CID 161182687?
CID 161182687 has a molecular weight of 2708.69 g/mol, XLogP of 39.22, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161182687 is sourced from PubChem (CID 161182687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).