CID 140705635

C34H26IrN4-2 — CID 140705635

IUPAC—
SMILESCC1(C)Cc2cnc3c4[c-]cccc4c4c(-c5ccccc5)ccc1c4n23.[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C25H19N2.C9H7N2.Ir/c1-25(2)14-17-15-26-24-20-11-7-6-10-19(20)22-18(16-8-4-3-5-9-16)12-13-21(25)23(22)27(17)24;1-2-5-9(6-3-1)11-8-4-7-10-11;/h3-10,12-13,15H,14H2,1-2H3;1-5,7-8H;/q2*-1;
InChIKeyMLJCMYBSTQTLKA-UHFFFAOYSA-N
MW682.83 g/mol
LogP7.61
Rot. Bonds2

About CID 140705635

CID 140705635 (PubChem CID 140705635) has the molecular formula C34H26IrN4-2 and a molecular weight of 682.83 g/mol.

Molecular Properties

Compound NameCID 140705635
PubChem CID140705635
Molecular FormulaC34H26IrN4-2
Molecular Weight682.83 g/mol
Exact Mass683.18
IUPAC Name—
SMILESCC1(C)Cc2cnc3c4[c-]cccc4c4c(-c5ccccc5)ccc1c4n23.[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C25H19N2.C9H7N2.Ir/c1-25(2)14-17-15-26-24-20-11-7-6-10-19(20)22-18(16-8-4-3-5-9-16)12-13-21(25)23(22)27(17)24;1-2-5-9(6-3-1)11-8-4-7-10-11;/h3-10,12-13,15H,14H2,1-2H3;1-5,7-8H;/q2*-1;
InChIKeyMLJCMYBSTQTLKA-UHFFFAOYSA-N
XLogP7.61
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 140705635?
The IUPAC name of CID 140705635 (CID 140705635) is not available.
What is the SMILES notation for CID 140705635?
The canonical SMILES for CID 140705635 is CC1(C)Cc2cnc3c4[c-]cccc4c4c(-c5ccccc5)ccc1c4n23.[Ir].[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 140705635?
The InChIKey is MLJCMYBSTQTLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2.C9H7N2.Ir/c1-25(2)14-17-15-26-24-20-11-7-6-10-19(20)22-18(16-8-4-3-5-9-16)12-13-21(25)23(22)27(17)24;1-2-5-9(6-3-1)11-8-4-7-10-11;/h3-10,12-13,15H,14H2,1-2H3;1-5,7-8H;/q2*-1;.
What are the key properties of CID 140705635?
CID 140705635 has a molecular weight of 682.83 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140705635 is sourced from PubChem (CID 140705635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).