CID 162129884

C201H145Ir6N29 — CID 162129884

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1cc2cc3c(cc2c1)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cccnc1n1[c-]ccc31.Cn1cnc2cc3c(cc21)c1cccnc1n1[c-]ccc31.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c3c(ccc4ccc5ccccc5c43)c3cccnc3n12.[c-]1ccc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12
InChIInChI=1S/2C23H13N2.3C18H12N3.C17H11N4.6C14H12N2.6Ir/c1-2-6-17-15(5-1)9-10-16-11-12-18-19-7-3-13-24-23(19)25-14-4-8-20(25)22(18)21(16)17;1-2-6-16-14-20-17(13-15(16)5-1)9-10-18-19-7-3-11-24-23(19)25-12-4-8-21(25)22(18)20;1-20-9-6-12-10-15-14(11-17(12)20)13-4-2-7-19-18(13)21-8-3-5-16(15)21;1-20-9-6-12-10-14-13-4-2-7-19-18(13)21-8-3-5-16(21)15(14)11-17(12)20;1-20-10-12-8-15-14-4-2-6-19-18(14)21-7-3-5-17(21)16(15)9-13(12)11-20;1-20-10-19-14-8-13-12(9-16(14)20)11-4-2-6-18-17(11)21-7-3-5-15(13)21;6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;/h1-13H;1-11,13-14H;2*2-7,9-11H,1H3;2-6,8-11H,1H3;2-6,8-10H,1H3;6*2-7,9-11H,1H3;;;;;;/q6*-1;6*-2;6*+3
InChIKeyUISXAEFOJFLUDR-UHFFFAOYSA-N
MW4119.88 g/mol
LogP45.77
Rot. Bonds6

About CID 162129884

CID 162129884 (PubChem CID 162129884) has the molecular formula C201H145Ir6N29 and a molecular weight of 4119.88 g/mol.

Molecular Properties

Compound NameCID 162129884
PubChem CID162129884
Molecular FormulaC201H145Ir6N29
Molecular Weight4119.88 g/mol
Exact Mass4122.00
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1cc2cc3c(cc2c1)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cccnc1n1[c-]ccc31.Cn1cnc2cc3c(cc21)c1cccnc1n1[c-]ccc31.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c3c(ccc4ccc5ccccc5c43)c3cccnc3n12.[c-]1ccc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12
InChIInChI=1S/2C23H13N2.3C18H12N3.C17H11N4.6C14H12N2.6Ir/c1-2-6-17-15(5-1)9-10-16-11-12-18-19-7-3-13-24-23(19)25-14-4-8-20(25)22(18)21(16)17;1-2-6-16-14-20-17(13-15(16)5-1)9-10-18-19-7-3-11-24-23(19)25-12-4-8-21(25)22(18)20;1-20-9-6-12-10-15-14(11-17(12)20)13-4-2-7-19-18(13)21-8-3-5-16(15)21;1-20-9-6-12-10-14-13-4-2-7-19-18(13)21-8-3-5-16(21)15(14)11-17(12)20;1-20-10-12-8-15-14-4-2-6-19-18(14)21-7-3-5-17(21)16(15)9-13(12)11-20;1-20-10-19-14-8-13-12(9-16(14)20)11-4-2-6-18-17(11)21-7-3-5-15(13)21;6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;/h1-13H;1-11,13-14H;2*2-7,9-11H,1H3;2-6,8-11H,1H3;2-6,8-10H,1H3;6*2-7,9-11H,1H3;;;;;;/q6*-1;6*-2;6*+3
InChIKeyUISXAEFOJFLUDR-UHFFFAOYSA-N
XLogP45.77
TPSA175.29 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds6
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004119.88
LogP ≤ 545.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 162129884?
The IUPAC name of CID 162129884 (CID 162129884) is not available.
What is the SMILES notation for CID 162129884?
The canonical SMILES for CID 162129884 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1cc2cc3c(cc2c1)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cccnc1n1[c-]ccc31.Cn1cnc2cc3c(cc21)c1cccnc1n1[c-]ccc31.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c3c(ccc4ccc5ccccc5c43)c3cccnc3n12.[c-]1ccc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12.
What is the InChIKey of CID 162129884?
The InChIKey is UISXAEFOJFLUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H13N2.3C18H12N3.C17H11N4.6C14H12N2.6Ir/c1-2-6-17-15(5-1)9-10-16-11-12-18-19-7-3-13-24-23(19)25-14-4-8-20(25)22(18)21(16)17;1-2-6-16-14-20-17(13-15(16)5-1)9-10-18-19-7-3-11-24-23(19)25-12-4-8-21(25)22(18)20;1-20-9-6-12-10-15-14(11-17(12)20)13-4-2-7-19-18(13)21-8-3-5-16(15)21;1-20-9-6-12-10-14-13-4-2-7-19-18(13)21-8-3-5-16(21)15(14)11-17(12)20;1-20-10-12-8-15-14-4-2-6-19-18(14)21-7-3-5-17(21)16(15)9-13(12)11-20;1-20-10-19-14-8-13-12(9-16(14)20)11-4-2-6-18-17(11)21-7-3-5-15(13)21;6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;/h1-13H;1-11,13-14H;2*2-7,9-11H,1H3;2-6,8-11H,1H3;2-6,8-10H,1H3;6*2-7,9-11H,1H3;;;;;;/q6*-1;6*-2;6*+3.
What are the key properties of CID 162129884?
CID 162129884 has a molecular weight of 4119.88 g/mol, XLogP of 45.77, 6 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162129884 is sourced from PubChem (CID 162129884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).