CID 164748655

C39H46IrN4-2 — CID 164748655

IUPAC—
SMILESC/C(=C/C(C)=N/C1CCCCC1)[N-]C1CCCCC1.Cc1ccc2cnc3c(c2c1)C(C)(C)c1cncc2cc[c-]c-3c12.[Ir]
InChIInChI=1S/C22H17N2.C17H29N2.Ir/c1-13-7-8-14-11-24-21-16-6-4-5-15-10-23-12-18(19(15)16)22(2,3)20(21)17(14)9-13;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;/h4-5,7-12H,1-3H3;13,16-17H,3-12H2,1-2H3;/q2*-1;/b;14-13-,19-15+;
InChIKeyJCOBXGUTAQNOFZ-SEDZWEQHSA-N
MW763.04 g/mol
LogP10.59
Rot. Bonds4

About CID 164748655

CID 164748655 (PubChem CID 164748655) has the molecular formula C39H46IrN4-2 and a molecular weight of 763.04 g/mol.

Molecular Properties

Compound NameCID 164748655
PubChem CID164748655
Molecular FormulaC39H46IrN4-2
Molecular Weight763.04 g/mol
Exact Mass763.34
IUPAC Name—
SMILESC/C(=C/C(C)=N/C1CCCCC1)[N-]C1CCCCC1.Cc1ccc2cnc3c(c2c1)C(C)(C)c1cncc2cc[c-]c-3c12.[Ir]
InChIInChI=1S/C22H17N2.C17H29N2.Ir/c1-13-7-8-14-11-24-21-16-6-4-5-15-10-23-12-18(19(15)16)22(2,3)20(21)17(14)9-13;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;/h4-5,7-12H,1-3H3;13,16-17H,3-12H2,1-2H3;/q2*-1;/b;14-13-,19-15+;
InChIKeyJCOBXGUTAQNOFZ-SEDZWEQHSA-N
XLogP10.59
TPSA52.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164748655?
The IUPAC name of CID 164748655 (CID 164748655) is not available.
What is the SMILES notation for CID 164748655?
The canonical SMILES for CID 164748655 is C/C(=C/C(C)=N/C1CCCCC1)[N-]C1CCCCC1.Cc1ccc2cnc3c(c2c1)C(C)(C)c1cncc2cc[c-]c-3c12.[Ir].
What is the InChIKey of CID 164748655?
The InChIKey is JCOBXGUTAQNOFZ-SEDZWEQHSA-N. The full InChI is InChI=1S/C22H17N2.C17H29N2.Ir/c1-13-7-8-14-11-24-21-16-6-4-5-15-10-23-12-18(19(15)16)22(2,3)20(21)17(14)9-13;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;/h4-5,7-12H,1-3H3;13,16-17H,3-12H2,1-2H3;/q2*-1;/b;14-13-,19-15+;.
What are the key properties of CID 164748655?
CID 164748655 has a molecular weight of 763.04 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748655 is sourced from PubChem (CID 164748655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).