CID 159690734

C133H96Ir6N12OSi4-6 — CID 159690734

IUPAC—
SMILESC[Si]1(C)Cc2cccc3c4ccc[c-]c4c4ncc1n4c23.C[Si]1(C)Cc2cnc3c4[c-]cccc4c4cccc1c4n23.Cc1cccc(C)c1-c1cc2c3c(c1)c1ccc[c-]c1c1ncc(n13)CC2.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc3n1c1c(cccc21)CO3.[c-]1cccc2c1c1ncc3n1c1c(cccc21)C[Si]3(c1ccccc1)c1ccccc1.[c-]1cccc2c1c1ncc3n1c1c(cccc21)[Si](c1ccccc1)(c1ccccc1)C3
InChIInChI=1S/2C28H19N2Si.C25H19N2.2C18H15N2Si.C16H9N2O.6Ir/c1-3-11-21(12-4-1)31(22-13-5-2-6-14-22)19-20-10-9-17-24-23-15-7-8-16-25(23)28-29-18-26(31)30(28)27(20)24;1-3-10-21(11-4-1)31(22-12-5-2-6-13-22)19-20-18-29-28-25-15-8-7-14-23(25)24-16-9-17-26(31)27(24)30(20)28;1-15-6-5-7-16(2)23(15)18-12-17-10-11-19-14-26-25-21-9-4-3-8-20(21)22(13-18)24(17)27(19)25;1-21(2)11-12-6-5-9-14-13-7-3-4-8-15(13)18-19-10-16(21)20(18)17(12)14;1-21(2)11-12-10-19-18-15-7-4-3-6-13(15)14-8-5-9-16(21)17(14)20(12)18;1-2-6-13-11(5-1)12-7-3-4-10-9-19-14-8-17-16(13)18(14)15(10)12;;;;;;/h1-15,17-18H,19H2;1-14,16-18H,19H2;3-8,12-14H,10-11H2,1-2H3;3-7,9-10H,11H2,1-2H3;3-6,8-10H,11H2,1-2H3;1-5,7-8H,9H2;;;;;;/q6*-1;;;;;;
InChIKeyIERLDHJPLYPRSZ-UHFFFAOYSA-N
MW3143.96 g/mol
LogP24.06
Rot. Bonds5

About CID 159690734

CID 159690734 (PubChem CID 159690734) has the molecular formula C133H96Ir6N12OSi4-6 and a molecular weight of 3143.96 g/mol.

Molecular Properties

Compound NameCID 159690734
PubChem CID159690734
Molecular FormulaC133H96Ir6N12OSi4-6
Molecular Weight3143.96 g/mol
Exact Mass3146.47
IUPAC Name—
SMILESC[Si]1(C)Cc2cccc3c4ccc[c-]c4c4ncc1n4c23.C[Si]1(C)Cc2cnc3c4[c-]cccc4c4cccc1c4n23.Cc1cccc(C)c1-c1cc2c3c(c1)c1ccc[c-]c1c1ncc(n13)CC2.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc3n1c1c(cccc21)CO3.[c-]1cccc2c1c1ncc3n1c1c(cccc21)C[Si]3(c1ccccc1)c1ccccc1.[c-]1cccc2c1c1ncc3n1c1c(cccc21)[Si](c1ccccc1)(c1ccccc1)C3
InChIInChI=1S/2C28H19N2Si.C25H19N2.2C18H15N2Si.C16H9N2O.6Ir/c1-3-11-21(12-4-1)31(22-13-5-2-6-14-22)19-20-10-9-17-24-23-15-7-8-16-25(23)28-29-18-26(31)30(28)27(20)24;1-3-10-21(11-4-1)31(22-12-5-2-6-13-22)19-20-18-29-28-25-15-8-7-14-23(25)24-16-9-17-26(31)27(24)30(20)28;1-15-6-5-7-16(2)23(15)18-12-17-10-11-19-14-26-25-21-9-4-3-8-20(21)22(13-18)24(17)27(19)25;1-21(2)11-12-6-5-9-14-13-7-3-4-8-15(13)18-19-10-16(21)20(18)17(12)14;1-21(2)11-12-10-19-18-15-7-4-3-6-13(15)14-8-5-9-16(21)17(14)20(12)18;1-2-6-13-11(5-1)12-7-3-4-10-9-19-14-8-17-16(13)18(14)15(10)12;;;;;;/h1-15,17-18H,19H2;1-14,16-18H,19H2;3-8,12-14H,10-11H2,1-2H3;3-7,9-10H,11H2,1-2H3;3-6,8-10H,11H2,1-2H3;1-5,7-8H,9H2;;;;;;/q6*-1;;;;;;
InChIKeyIERLDHJPLYPRSZ-UHFFFAOYSA-N
XLogP24.06
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003143.96
LogP ≤ 524.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 159690734?
The IUPAC name of CID 159690734 (CID 159690734) is not available.
What is the SMILES notation for CID 159690734?
The canonical SMILES for CID 159690734 is C[Si]1(C)Cc2cccc3c4ccc[c-]c4c4ncc1n4c23.C[Si]1(C)Cc2cnc3c4[c-]cccc4c4cccc1c4n23.Cc1cccc(C)c1-c1cc2c3c(c1)c1ccc[c-]c1c1ncc(n13)CC2.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc3n1c1c(cccc21)CO3.[c-]1cccc2c1c1ncc3n1c1c(cccc21)C[Si]3(c1ccccc1)c1ccccc1.[c-]1cccc2c1c1ncc3n1c1c(cccc21)[Si](c1ccccc1)(c1ccccc1)C3.
What is the InChIKey of CID 159690734?
The InChIKey is IERLDHJPLYPRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H19N2Si.C25H19N2.2C18H15N2Si.C16H9N2O.6Ir/c1-3-11-21(12-4-1)31(22-13-5-2-6-14-22)19-20-10-9-17-24-23-15-7-8-16-25(23)28-29-18-26(31)30(28)27(20)24;1-3-10-21(11-4-1)31(22-12-5-2-6-13-22)19-20-18-29-28-25-15-8-7-14-23(25)24-16-9-17-26(31)27(24)30(20)28;1-15-6-5-7-16(2)23(15)18-12-17-10-11-19-14-26-25-21-9-4-3-8-20(21)22(13-18)24(17)27(19)25;1-21(2)11-12-6-5-9-14-13-7-3-4-8-15(13)18-19-10-16(21)20(18)17(12)14;1-21(2)11-12-10-19-18-15-7-4-3-6-13(15)14-8-5-9-16(21)17(14)20(12)18;1-2-6-13-11(5-1)12-7-3-4-10-9-19-14-8-17-16(13)18(14)15(10)12;;;;;;/h1-15,17-18H,19H2;1-14,16-18H,19H2;3-8,12-14H,10-11H2,1-2H3;3-7,9-10H,11H2,1-2H3;3-6,8-10H,11H2,1-2H3;1-5,7-8H,9H2;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 159690734?
CID 159690734 has a molecular weight of 3143.96 g/mol, XLogP of 24.06, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159690734 is sourced from PubChem (CID 159690734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).