CID 159000124

C182H154F6IrN13O5- — CID 159000124

IUPAC—
SMILESCCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1)OC.CCC(Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1)OC.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir]
InChIInChI=1S/C41H34N2O.C41H34N2.C35H30N2.C33H28N4O.C16H16F6O3.C16H12N3.Ir/c1-3-33(44-2)25-28-12-10-14-31(24-28)42-40-21-9-6-18-36(40)37-27-30(22-23-41(37)42)29-13-11-15-32(26-29)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-24(2)20-25-21-26(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-27(22-25)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-3-25(38-2)20-22-18-23(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-24(19-22)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h4-24,26-27,33H,3,25H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-19,21-24H,3,20H2,1-2H3;4-19,21,25H,3,20H2,1-2H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;/q;;;;;-1;
InChIKeyNXEXQRFVNWJSIG-UHFFFAOYSA-N
MW2909.52 g/mol
LogP47.28
Rot. Bonds30

About CID 159000124

CID 159000124 (PubChem CID 159000124) has the molecular formula C182H154F6IrN13O5- and a molecular weight of 2909.52 g/mol.

Molecular Properties

Compound NameCID 159000124
PubChem CID159000124
Molecular FormulaC182H154F6IrN13O5-
Molecular Weight2909.52 g/mol
Exact Mass2908.17
IUPAC Name—
SMILESCCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1)OC.CCC(Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1)OC.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir]
InChIInChI=1S/C41H34N2O.C41H34N2.C35H30N2.C33H28N4O.C16H16F6O3.C16H12N3.Ir/c1-3-33(44-2)25-28-12-10-14-31(24-28)42-40-21-9-6-18-36(40)37-27-30(22-23-41(37)42)29-13-11-15-32(26-29)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-24(2)20-25-21-26(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-27(22-25)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-3-25(38-2)20-22-18-23(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-24(19-22)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h4-24,26-27,33H,3,25H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-19,21-24H,3,20H2,1-2H3;4-19,21,25H,3,20H2,1-2H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;/q;;;;;-1;
InChIKeyNXEXQRFVNWJSIG-UHFFFAOYSA-N
XLogP47.28
TPSA160.40 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002909.52
LogP ≤ 547.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 159000124?
The IUPAC name of CID 159000124 (CID 159000124) is not available.
What is the SMILES notation for CID 159000124?
The canonical SMILES for CID 159000124 is CCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1)OC.CCC(Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1)OC.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir].
What is the InChIKey of CID 159000124?
The InChIKey is NXEXQRFVNWJSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O.C41H34N2.C35H30N2.C33H28N4O.C16H16F6O3.C16H12N3.Ir/c1-3-33(44-2)25-28-12-10-14-31(24-28)42-40-21-9-6-18-36(40)37-27-30(22-23-41(37)42)29-13-11-15-32(26-29)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-24(2)20-25-21-26(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-27(22-25)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-3-25(38-2)20-22-18-23(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-24(19-22)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h4-24,26-27,33H,3,25H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-19,21-24H,3,20H2,1-2H3;4-19,21,25H,3,20H2,1-2H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;/q;;;;;-1;.
What are the key properties of CID 159000124?
CID 159000124 has a molecular weight of 2909.52 g/mol, XLogP of 47.28, 30 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159000124 is sourced from PubChem (CID 159000124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).