CID 159904061

C170H124IrN12O4-2 — CID 159904061

IUPAC—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c(-c3c[c-]c4c(n3)c3c(C)cccc3c3cc(C)nn43)c(C)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5c4)ccc32)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir]
InChIInChI=1S/C62H42N2O2.C48H34N4O.C44H36N3O.C16H12N3.Ir/c1-39-33-51(40-13-4-3-5-14-40)62(65-2)52(34-39)41-23-28-46(29-24-41)63-58-22-11-8-19-50(58)53-36-43(25-30-59(53)63)45-27-32-61-55(38-45)54-37-44(26-31-60(54)66-61)42-15-12-16-47(35-42)64-56-20-9-6-17-48(56)49-18-7-10-21-57(49)64;1-31-26-40(33-12-4-3-5-13-33)48(53-2)41(27-31)34-22-20-32(21-23-34)35-28-36(51-42-16-8-6-14-38(42)46-44(51)18-10-24-49-46)30-37(29-35)52-43-17-9-7-15-39(43)47-45(52)19-11-25-50-47;1-26-21-36(32-12-8-7-9-13-32)44(48-6)37(22-26)33-17-15-31(16-18-33)34-23-28(3)41(29(4)24-34)38-19-20-39-43(45-38)42-27(2)11-10-14-35(42)40-25-30(5)46-47(39)40;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h3-38H,1-2H3;3-30H,1-2H3;7-19,21-25H,1-6H3;3-6,8-9H,1-2H3;/q;;2*-1;
InChIKeySIXLWIFFAUNNOJ-UHFFFAOYSA-N
MW2591.16 g/mol
LogP43.26
Rot. Bonds18

About CID 159904061

CID 159904061 (PubChem CID 159904061) has the molecular formula C170H124IrN12O4-2 and a molecular weight of 2591.16 g/mol.

Molecular Properties

Compound NameCID 159904061
PubChem CID159904061
Molecular FormulaC170H124IrN12O4-2
Molecular Weight2591.16 g/mol
Exact Mass2589.95
IUPAC Name—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c(-c3c[c-]c4c(n3)c3c(C)cccc3c3cc(C)nn43)c(C)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5c4)ccc32)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir]
InChIInChI=1S/C62H42N2O2.C48H34N4O.C44H36N3O.C16H12N3.Ir/c1-39-33-51(40-13-4-3-5-14-40)62(65-2)52(34-39)41-23-28-46(29-24-41)63-58-22-11-8-19-50(58)53-36-43(25-30-59(53)63)45-27-32-61-55(38-45)54-37-44(26-31-60(54)66-61)42-15-12-16-47(35-42)64-56-20-9-6-17-48(56)49-18-7-10-21-57(49)64;1-31-26-40(33-12-4-3-5-13-33)48(53-2)41(27-31)34-22-20-32(21-23-34)35-28-36(51-42-16-8-6-14-38(42)46-44(51)18-10-24-49-46)30-37(29-35)52-43-17-9-7-15-39(43)47-45(52)19-11-25-50-47;1-26-21-36(32-12-8-7-9-13-32)44(48-6)37(22-26)33-17-15-31(16-18-33)34-23-28(3)41(29(4)24-34)38-19-20-39-43(45-38)42-27(2)11-10-14-35(42)40-25-30(5)46-47(39)40;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h3-38H,1-2H3;3-30H,1-2H3;7-19,21-25H,1-6H3;3-6,8-9H,1-2H3;/q;;2*-1;
InChIKeySIXLWIFFAUNNOJ-UHFFFAOYSA-N
XLogP43.26
TPSA146.71 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002591.16
LogP ≤ 543.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 159904061?
The IUPAC name of CID 159904061 (CID 159904061) is not available.
What is the SMILES notation for CID 159904061?
The canonical SMILES for CID 159904061 is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c(-c3c[c-]c4c(n3)c3c(C)cccc3c3cc(C)nn43)c(C)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5c4)ccc32)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir].
What is the InChIKey of CID 159904061?
The InChIKey is SIXLWIFFAUNNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O2.C48H34N4O.C44H36N3O.C16H12N3.Ir/c1-39-33-51(40-13-4-3-5-14-40)62(65-2)52(34-39)41-23-28-46(29-24-41)63-58-22-11-8-19-50(58)53-36-43(25-30-59(53)63)45-27-32-61-55(38-45)54-37-44(26-31-60(54)66-61)42-15-12-16-47(35-42)64-56-20-9-6-17-48(56)49-18-7-10-21-57(49)64;1-31-26-40(33-12-4-3-5-13-33)48(53-2)41(27-31)34-22-20-32(21-23-34)35-28-36(51-42-16-8-6-14-38(42)46-44(51)18-10-24-49-46)30-37(29-35)52-43-17-9-7-15-39(43)47-45(52)19-11-25-50-47;1-26-21-36(32-12-8-7-9-13-32)44(48-6)37(22-26)33-17-15-31(16-18-33)34-23-28(3)41(29(4)24-34)38-19-20-39-43(45-38)42-27(2)11-10-14-35(42)40-25-30(5)46-47(39)40;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h3-38H,1-2H3;3-30H,1-2H3;7-19,21-25H,1-6H3;3-6,8-9H,1-2H3;/q;;2*-1;.
What are the key properties of CID 159904061?
CID 159904061 has a molecular weight of 2591.16 g/mol, XLogP of 43.26, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159904061 is sourced from PubChem (CID 159904061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).