CID 166043799

C30H29BIrN3- — CID 166043799

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1B1c2c(nc3c4[c-]cccc4c4ccccc4n23)C=CN1C.[Ir]
InChIInChI=1S/C30H29BN3.Ir/c1-19(2)21-14-10-15-22(20(3)4)28(21)31-29-26(17-18-33(31)5)32-30-25-13-7-6-11-23(25)24-12-8-9-16-27(24)34(29)30;/h6-12,14-20H,1-5H3;/q-1;
InChIKeyRRQLWGKVEDWYHK-UHFFFAOYSA-N
MW634.61 g/mol
LogP5.71
Rot. Bonds3

About CID 166043799

CID 166043799 (PubChem CID 166043799) has the molecular formula C30H29BIrN3- and a molecular weight of 634.61 g/mol.

Molecular Properties

Compound NameCID 166043799
PubChem CID166043799
Molecular FormulaC30H29BIrN3-
Molecular Weight634.61 g/mol
Exact Mass635.21
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1B1c2c(nc3c4[c-]cccc4c4ccccc4n23)C=CN1C.[Ir]
InChIInChI=1S/C30H29BN3.Ir/c1-19(2)21-14-10-15-22(20(3)4)28(21)31-29-26(17-18-33(31)5)32-30-25-13-7-6-11-23(25)24-12-8-9-16-27(24)34(29)30;/h6-12,14-20H,1-5H3;/q-1;
InChIKeyRRQLWGKVEDWYHK-UHFFFAOYSA-N
XLogP5.71
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 166043799?
The IUPAC name of CID 166043799 (CID 166043799) is not available.
What is the SMILES notation for CID 166043799?
The canonical SMILES for CID 166043799 is CC(C)c1cccc(C(C)C)c1B1c2c(nc3c4[c-]cccc4c4ccccc4n23)C=CN1C.[Ir].
What is the InChIKey of CID 166043799?
The InChIKey is RRQLWGKVEDWYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BN3.Ir/c1-19(2)21-14-10-15-22(20(3)4)28(21)31-29-26(17-18-33(31)5)32-30-25-13-7-6-11-23(25)24-12-8-9-16-27(24)34(29)30;/h6-12,14-20H,1-5H3;/q-1;.
What are the key properties of CID 166043799?
CID 166043799 has a molecular weight of 634.61 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166043799 is sourced from PubChem (CID 166043799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).