CID 159416177

C143H101B5Ir5N20O5-6 — CID 159416177

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/3C18H12BN2O.2C17H10BN2O.2C14H12N2.3C9H7N2.5Ir/c1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-12-8-9-13-14(11-12)19-21(16-6-4-10-20-18(13)16)15-5-2-3-7-17(15)22-19;2*1-2-7-13-12(6-1)17-15(9-5-11-19-17)20-14-8-3-4-10-16(14)21-18(13)20;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h2-5,7-11H,1H3;2*2-8,10-11H,1H3;2*1-5,7-11H;2*2-7,9-11H,1H3;3*1-5,7-8H;;;;;/q5*-1;2*-2;3*-1;;;;2*+3
InChIKeyRDNFWSRNRLPJQK-UHFFFAOYSA-N
MW3194.66 g/mol
LogP26.26
Rot. Bonds5

About CID 159416177

CID 159416177 (PubChem CID 159416177) has the molecular formula C143H101B5Ir5N20O5-6 and a molecular weight of 3194.66 g/mol.

Molecular Properties

Compound NameCID 159416177
PubChem CID159416177
Molecular FormulaC143H101B5Ir5N20O5-6
Molecular Weight3194.66 g/mol
Exact Mass3197.69
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/3C18H12BN2O.2C17H10BN2O.2C14H12N2.3C9H7N2.5Ir/c1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-12-8-9-13-14(11-12)19-21(16-6-4-10-20-18(13)16)15-5-2-3-7-17(15)22-19;2*1-2-7-13-12(6-1)17-15(9-5-11-19-17)20-14-8-3-4-10-16(14)21-18(13)20;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h2-5,7-11H,1H3;2*2-8,10-11H,1H3;2*1-5,7-11H;2*2-7,9-11H,1H3;3*1-5,7-8H;;;;;/q5*-1;2*-2;3*-1;;;;2*+3
InChIKeyRDNFWSRNRLPJQK-UHFFFAOYSA-N
XLogP26.26
TPSA193.22 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds5
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003194.66
LogP ≤ 526.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159416177?
The IUPAC name of CID 159416177 (CID 159416177) is not available.
What is the SMILES notation for CID 159416177?
The canonical SMILES for CID 159416177 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1c[c-]c2c(c1)B1Oc3ccccc3N1c1cccnc1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 159416177?
The InChIKey is RDNFWSRNRLPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12BN2O.2C17H10BN2O.2C14H12N2.3C9H7N2.5Ir/c1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-12-8-9-13-14(11-12)19-21(16-6-4-10-20-18(13)16)15-5-2-3-7-17(15)22-19;2*1-2-7-13-12(6-1)17-15(9-5-11-19-17)20-14-8-3-4-10-16(14)21-18(13)20;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h2-5,7-11H,1H3;2*2-8,10-11H,1H3;2*1-5,7-11H;2*2-7,9-11H,1H3;3*1-5,7-8H;;;;;/q5*-1;2*-2;3*-1;;;;2*+3.
What are the key properties of CID 159416177?
CID 159416177 has a molecular weight of 3194.66 g/mol, XLogP of 26.26, 5 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159416177 is sourced from PubChem (CID 159416177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).