CID 140687808

C53H61IrN5-2 — CID 140687808

IUPAC—
SMILES[2H]c1[c-]c2c(nc(C(C)(C)C)n3c4cc5c(cc4nc23)C(C)(C)CC5(C)C)c([2H])c1[2H].[2H]c1c2c(c([2H])c3c1nc1c4[c-]cccc4cc(C(C)(C)C)n13)C(C)(C)C(C)(C)C2(C)C.[Ir]
InChIInChI=1S/C28H33N2.C25H28N3.Ir/c1-25(2,3)23-14-17-12-10-11-13-18(17)24-29-21-15-19-20(16-22(21)30(23)24)27(6,7)28(8,9)26(19,4)5;1-23(2,3)22-27-18-11-9-8-10-15(18)21-26-19-12-16-17(13-20(19)28(21)22)25(6,7)14-24(16,4)5;/h10-12,14-16H,1-9H3;8-9,11-13H,14H2,1-7H3;/q2*-1;/i15D,16D;8D,9D,11D;
InChIKeyZCGKDSRYQQCWKT-WVSIUUGYSA-N
MW965.35 g/mol
LogP13.42
Rot. Bonds

About CID 140687808

CID 140687808 (PubChem CID 140687808) has the molecular formula C53H61IrN5-2 and a molecular weight of 965.35 g/mol.

Molecular Properties

Compound NameCID 140687808
PubChem CID140687808
Molecular FormulaC53H61IrN5-2
Molecular Weight965.35 g/mol
Exact Mass965.49
IUPAC Name—
SMILES[2H]c1[c-]c2c(nc(C(C)(C)C)n3c4cc5c(cc4nc23)C(C)(C)CC5(C)C)c([2H])c1[2H].[2H]c1c2c(c([2H])c3c1nc1c4[c-]cccc4cc(C(C)(C)C)n13)C(C)(C)C(C)(C)C2(C)C.[Ir]
InChIInChI=1S/C28H33N2.C25H28N3.Ir/c1-25(2,3)23-14-17-12-10-11-13-18(17)24-29-21-15-19-20(16-22(21)30(23)24)27(6,7)28(8,9)26(19,4)5;1-23(2,3)22-27-18-11-9-8-10-15(18)21-26-19-12-16-17(13-20(19)28(21)22)25(6,7)14-24(16,4)5;/h10-12,14-16H,1-9H3;8-9,11-13H,14H2,1-7H3;/q2*-1;/i15D,16D;8D,9D,11D;
InChIKeyZCGKDSRYQQCWKT-WVSIUUGYSA-N
XLogP13.42
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.35
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140687808?
The IUPAC name of CID 140687808 (CID 140687808) is not available.
What is the SMILES notation for CID 140687808?
The canonical SMILES for CID 140687808 is [2H]c1[c-]c2c(nc(C(C)(C)C)n3c4cc5c(cc4nc23)C(C)(C)CC5(C)C)c([2H])c1[2H].[2H]c1c2c(c([2H])c3c1nc1c4[c-]cccc4cc(C(C)(C)C)n13)C(C)(C)C(C)(C)C2(C)C.[Ir].
What is the InChIKey of CID 140687808?
The InChIKey is ZCGKDSRYQQCWKT-WVSIUUGYSA-N. The full InChI is InChI=1S/C28H33N2.C25H28N3.Ir/c1-25(2,3)23-14-17-12-10-11-13-18(17)24-29-21-15-19-20(16-22(21)30(23)24)27(6,7)28(8,9)26(19,4)5;1-23(2,3)22-27-18-11-9-8-10-15(18)21-26-19-12-16-17(13-20(19)28(21)22)25(6,7)14-24(16,4)5;/h10-12,14-16H,1-9H3;8-9,11-13H,14H2,1-7H3;/q2*-1;/i15D,16D;8D,9D,11D;.
What are the key properties of CID 140687808?
CID 140687808 has a molecular weight of 965.35 g/mol, XLogP of 13.42, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140687808 is sourced from PubChem (CID 140687808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).