CID 157280509

C208H159Ir2N17O2S2-4 — CID 157280509

IUPAC—
SMILESCCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1ccc(-n2c3ccccc3c3cc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)ccc32)cc1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12
InChIInChI=1S/C45H26N3O.C41H34N2.C36H28N3S.C33H28N4.C31H18N3S.C22H25N2O.2Ir/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-23(2)20-24-12-15-26(16-13-24)38-31-10-6-4-8-27(31)29-21-25(14-17-32(29)38)35-22-30-28-9-5-7-11-33(28)39-34(18-19-37-39)36(30)40-35;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-2-8-21(9-3-1)33-26-12-6-4-10-22(26)24-18-20(14-15-27(24)33)30-19-25-23-11-5-7-13-28(23)34-29(16-17-32-34)31(25)35-30;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;;/h1-13,15-27H;4-23,25-28H,3,24H2,1-2H3;4-10,12-19,21-23H,3,20H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;1-12,14-19H;6-9,11-14,16H,5,15H2,1-4H3;;/q-1;;-1;;2*-1;;
InChIKeyXURFEYQCTTYYDF-UHFFFAOYSA-N
MW3377.24 g/mol
LogP54.67
Rot. Bonds27

About CID 157280509

CID 157280509 (PubChem CID 157280509) has the molecular formula C208H159Ir2N17O2S2-4 and a molecular weight of 3377.24 g/mol.

Molecular Properties

Compound NameCID 157280509
PubChem CID157280509
Molecular FormulaC208H159Ir2N17O2S2-4
Molecular Weight3377.24 g/mol
Exact Mass3376.16
IUPAC Name—
SMILESCCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1ccc(-n2c3ccccc3c3cc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)ccc32)cc1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12
InChIInChI=1S/C45H26N3O.C41H34N2.C36H28N3S.C33H28N4.C31H18N3S.C22H25N2O.2Ir/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-23(2)20-24-12-15-26(16-13-24)38-31-10-6-4-8-27(31)29-21-25(14-17-32(29)38)35-22-30-28-9-5-7-11-33(28)39-34(18-19-37-39)36(30)40-35;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-2-8-21(9-3-1)33-26-12-6-4-10-22(26)24-18-20(14-15-27(24)33)30-19-25-23-11-5-7-13-28(23)34-29(16-17-32-34)31(25)35-30;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;;/h1-13,15-27H;4-23,25-28H,3,24H2,1-2H3;4-10,12-19,21-23H,3,20H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;1-12,14-19H;6-9,11-14,16H,5,15H2,1-4H3;;/q-1;;-1;;2*-1;;
InChIKeyXURFEYQCTTYYDF-UHFFFAOYSA-N
XLogP54.67
TPSA152.38 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003377.24
LogP ≤ 554.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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 157280509?
The IUPAC name of CID 157280509 (CID 157280509) is not available.
What is the SMILES notation for CID 157280509?
The canonical SMILES for CID 157280509 is CCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1ccc(-n2c3ccccc3c3cc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)ccc32)cc1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 157280509?
The InChIKey is XURFEYQCTTYYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N3O.C41H34N2.C36H28N3S.C33H28N4.C31H18N3S.C22H25N2O.2Ir/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-23(2)20-24-12-15-26(16-13-24)38-31-10-6-4-8-27(31)29-21-25(14-17-32(29)38)35-22-30-28-9-5-7-11-33(28)39-34(18-19-37-39)36(30)40-35;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-2-8-21(9-3-1)33-26-12-6-4-10-22(26)24-18-20(14-15-27(24)33)30-19-25-23-11-5-7-13-28(23)34-29(16-17-32-34)31(25)35-30;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;;/h1-13,15-27H;4-23,25-28H,3,24H2,1-2H3;4-10,12-19,21-23H,3,20H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;1-12,14-19H;6-9,11-14,16H,5,15H2,1-4H3;;/q-1;;-1;;2*-1;;.
What are the key properties of CID 157280509?
CID 157280509 has a molecular weight of 3377.24 g/mol, XLogP of 54.67, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157280509 is sourced from PubChem (CID 157280509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).