CID 161110358

C108H76B4Ir4N16O4-8 — CID 161110358

IUPAC—
SMILESCc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/4C18H12BN2O.4C9H7N2.4Ir/c2*1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-12-8-9-17-16(11-12)21-15-7-4-10-20-18(15)13-5-2-3-6-14(13)19(21)22-17;4*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;/h2*2-5,7-11H,1H3;2*2-4,6-11H,1H3;4*1-5,7-8H;;;;/q8*-1;;;;
InChIKeyTYVBTKOLUSDTBD-UHFFFAOYSA-N
MW2474.02 g/mol
LogP19.07
Rot. Bonds4

About CID 161110358

CID 161110358 (PubChem CID 161110358) has the molecular formula C108H76B4Ir4N16O4-8 and a molecular weight of 2474.02 g/mol.

Molecular Properties

Compound NameCID 161110358
PubChem CID161110358
Molecular FormulaC108H76B4Ir4N16O4-8
Molecular Weight2474.02 g/mol
Exact Mass2476.52
IUPAC Name—
SMILESCc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/4C18H12BN2O.4C9H7N2.4Ir/c2*1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-12-8-9-17-16(11-12)21-15-7-4-10-20-18(15)13-5-2-3-6-14(13)19(21)22-17;4*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;/h2*2-5,7-11H,1H3;2*2-4,6-11H,1H3;4*1-5,7-8H;;;;/q8*-1;;;;
InChIKeyTYVBTKOLUSDTBD-UHFFFAOYSA-N
XLogP19.07
TPSA172.72 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002474.02
LogP ≤ 519.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 161110358?
The IUPAC name of CID 161110358 (CID 161110358) is not available.
What is the SMILES notation for CID 161110358?
The canonical SMILES for CID 161110358 is Cc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 161110358?
The InChIKey is TYVBTKOLUSDTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H12BN2O.4C9H7N2.4Ir/c2*1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;2*1-12-8-9-17-16(11-12)21-15-7-4-10-20-18(15)13-5-2-3-6-14(13)19(21)22-17;4*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;/h2*2-5,7-11H,1H3;2*2-4,6-11H,1H3;4*1-5,7-8H;;;;/q8*-1;;;;.
What are the key properties of CID 161110358?
CID 161110358 has a molecular weight of 2474.02 g/mol, XLogP of 19.07, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161110358 is sourced from PubChem (CID 161110358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).