CID 157446811

C248H184IrN16O4S-2 — CID 157446811

IUPAC—
SMILESCCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)cc1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/2C50H36N2O.C47H37N3.C37H20N3OS.C33H28N4.C31H27N2O.Ir/c1-33-28-44(35-14-4-3-5-15-35)50(53-2)45(29-33)36-26-24-34(25-27-36)37-30-38(51-46-20-10-6-16-40(46)41-17-7-11-21-47(41)51)32-39(31-37)52-48-22-12-8-18-42(48)43-19-9-13-23-49(43)52;1-33-29-43(34-13-4-3-5-14-34)50(53-2)44(30-33)35-23-26-38(27-24-35)51-48-22-11-8-19-42(48)45-32-37(25-28-49(45)51)36-15-12-16-39(31-36)52-46-20-9-6-17-40(46)41-18-7-10-21-47(41)52;1-3-31(2)28-32-20-22-33(23-21-32)48-46-26-24-34(49-42-16-8-4-12-36(42)37-13-5-9-17-43(37)49)29-40(46)41-30-35(25-27-47(41)48)50-44-18-10-6-14-38(44)39-15-7-11-19-45(39)50;1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;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;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h2*3-32H,1-2H3;4-27,29-31H,3,28H2,1-2H3;1-15,17-21H;4-17,19-22H,3,18H2,1-2H3;5-13,15-20H,1-4H3;/q;;;-1;;-1;
InChIKeyXHZDLWGQCBAHGZ-UHFFFAOYSA-N
MW3676.59 g/mol
LogP64.99
Rot. Bonds30

About CID 157446811

CID 157446811 (PubChem CID 157446811) has the molecular formula C248H184IrN16O4S-2 and a molecular weight of 3676.59 g/mol.

Molecular Properties

Compound NameCID 157446811
PubChem CID157446811
Molecular FormulaC248H184IrN16O4S-2
Molecular Weight3676.59 g/mol
Exact Mass3674.40
IUPAC Name—
SMILESCCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)cc1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/2C50H36N2O.C47H37N3.C37H20N3OS.C33H28N4.C31H27N2O.Ir/c1-33-28-44(35-14-4-3-5-15-35)50(53-2)45(29-33)36-26-24-34(25-27-36)37-30-38(51-46-20-10-6-16-40(46)41-17-7-11-21-47(41)51)32-39(31-37)52-48-22-12-8-18-42(48)43-19-9-13-23-49(43)52;1-33-29-43(34-13-4-3-5-14-34)50(53-2)44(30-33)35-23-26-38(27-24-35)51-48-22-11-8-19-42(48)45-32-37(25-28-49(45)51)36-15-12-16-39(31-36)52-46-20-9-6-17-40(46)41-18-7-10-21-47(41)52;1-3-31(2)28-32-20-22-33(23-21-32)48-46-26-24-34(49-42-16-8-4-12-36(42)37-13-5-9-17-43(37)49)29-40(46)41-30-35(25-27-47(41)48)50-44-18-10-6-14-38(44)39-15-7-11-19-45(39)50;1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;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;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h2*3-32H,1-2H3;4-27,29-31H,3,28H2,1-2H3;1-15,17-21H;4-17,19-22H,3,18H2,1-2H3;5-13,15-20H,1-4H3;/q;;;-1;;-1;
InChIKeyXHZDLWGQCBAHGZ-UHFFFAOYSA-N
XLogP64.99
TPSA151.03 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003676.59
LogP ≤ 564.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157446811?
The IUPAC name of CID 157446811 (CID 157446811) is not available.
What is the SMILES notation for CID 157446811?
The canonical SMILES for CID 157446811 is CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)cc1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 157446811?
The InChIKey is XHZDLWGQCBAHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H36N2O.C47H37N3.C37H20N3OS.C33H28N4.C31H27N2O.Ir/c1-33-28-44(35-14-4-3-5-15-35)50(53-2)45(29-33)36-26-24-34(25-27-36)37-30-38(51-46-20-10-6-16-40(46)41-17-7-11-21-47(41)51)32-39(31-37)52-48-22-12-8-18-42(48)43-19-9-13-23-49(43)52;1-33-29-43(34-13-4-3-5-14-34)50(53-2)44(30-33)35-23-26-38(27-24-35)51-48-22-11-8-19-42(48)45-32-37(25-28-49(45)51)36-15-12-16-39(31-36)52-46-20-9-6-17-40(46)41-18-7-10-21-47(41)52;1-3-31(2)28-32-20-22-33(23-21-32)48-46-26-24-34(49-42-16-8-4-12-36(42)37-13-5-9-17-43(37)49)29-40(46)41-30-35(25-27-47(41)48)50-44-18-10-6-14-38(44)39-15-7-11-19-45(39)50;1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;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;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h2*3-32H,1-2H3;4-27,29-31H,3,28H2,1-2H3;1-15,17-21H;4-17,19-22H,3,18H2,1-2H3;5-13,15-20H,1-4H3;/q;;;-1;;-1;.
What are the key properties of CID 157446811?
CID 157446811 has a molecular weight of 3676.59 g/mol, XLogP of 64.99, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157446811 is sourced from PubChem (CID 157446811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).