CID 166043784

C29H29B2IrN4- — CID 166043784

IUPAC—
SMILESCc1cccc(C)c1B1c2c(nc3n2B(c2c(C)cccc2C)N(C)c2ccc[c-]c2-3)C=CN1C.[Ir]
InChIInChI=1S/C29H29B2N4.Ir/c1-19-11-9-12-20(2)26(19)30-28-24(17-18-33(30)5)32-29-23-15-7-8-16-25(23)34(6)31(35(28)29)27-21(3)13-10-14-22(27)4;/h7-14,16-18H,1-6H3;/q-1;
InChIKeyNVZKGWXTPPVWQI-UHFFFAOYSA-N
MW647.42 g/mol
LogP3.30
Rot. Bonds2

About CID 166043784

CID 166043784 (PubChem CID 166043784) has the molecular formula C29H29B2IrN4- and a molecular weight of 647.42 g/mol.

Molecular Properties

Compound NameCID 166043784
PubChem CID166043784
Molecular FormulaC29H29B2IrN4-
Molecular Weight647.42 g/mol
Exact Mass648.22
IUPAC Name—
SMILESCc1cccc(C)c1B1c2c(nc3n2B(c2c(C)cccc2C)N(C)c2ccc[c-]c2-3)C=CN1C.[Ir]
InChIInChI=1S/C29H29B2N4.Ir/c1-19-11-9-12-20(2)26(19)30-28-24(17-18-33(30)5)32-29-23-15-7-8-16-25(23)34(6)31(35(28)29)27-21(3)13-10-14-22(27)4;/h7-14,16-18H,1-6H3;/q-1;
InChIKeyNVZKGWXTPPVWQI-UHFFFAOYSA-N
XLogP3.30
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 166043784?
The IUPAC name of CID 166043784 (CID 166043784) is not available.
What is the SMILES notation for CID 166043784?
The canonical SMILES for CID 166043784 is Cc1cccc(C)c1B1c2c(nc3n2B(c2c(C)cccc2C)N(C)c2ccc[c-]c2-3)C=CN1C.[Ir].
What is the InChIKey of CID 166043784?
The InChIKey is NVZKGWXTPPVWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29B2N4.Ir/c1-19-11-9-12-20(2)26(19)30-28-24(17-18-33(30)5)32-29-23-15-7-8-16-25(23)34(6)31(35(28)29)27-21(3)13-10-14-22(27)4;/h7-14,16-18H,1-6H3;/q-1;.
What are the key properties of CID 166043784?
CID 166043784 has a molecular weight of 647.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166043784 is sourced from PubChem (CID 166043784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).