CID 140756361

C28H38IrN2-2 — CID 140756361

IUPAC—
SMILESCN1[CH-]N(c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)C2=C1C1CC3CC(C1)CC2C3.[Ir]
InChIInChI=1S/C28H38N2.Ir/c1-26(2)22-9-8-21(15-23(22)27(3,4)28(26,5)6)30-16-29(7)24-19-11-17-10-18(12-19)14-20(13-17)25(24)30;/h9,15-20H,10-14H2,1-7H3;/q-2;
InChIKeyGBLTVKXCUCWZFN-UHFFFAOYSA-N
MW594.84 g/mol
LogP6.62
Rot. Bonds1

About CID 140756361

CID 140756361 (PubChem CID 140756361) has the molecular formula C28H38IrN2-2 and a molecular weight of 594.84 g/mol.

Molecular Properties

Compound NameCID 140756361
PubChem CID140756361
Molecular FormulaC28H38IrN2-2
Molecular Weight594.84 g/mol
Exact Mass595.27
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)C2=C1C1CC3CC(C1)CC2C3.[Ir]
InChIInChI=1S/C28H38N2.Ir/c1-26(2)22-9-8-21(15-23(22)27(3,4)28(26,5)6)30-16-29(7)24-19-11-17-10-18(12-19)14-20(13-17)25(24)30;/h9,15-20H,10-14H2,1-7H3;/q-2;
InChIKeyGBLTVKXCUCWZFN-UHFFFAOYSA-N
XLogP6.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 140756361?
The IUPAC name of CID 140756361 (CID 140756361) is not available.
What is the SMILES notation for CID 140756361?
The canonical SMILES for CID 140756361 is CN1[CH-]N(c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)C2=C1C1CC3CC(C1)CC2C3.[Ir].
What is the InChIKey of CID 140756361?
The InChIKey is GBLTVKXCUCWZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2.Ir/c1-26(2)22-9-8-21(15-23(22)27(3,4)28(26,5)6)30-16-29(7)24-19-11-17-10-18(12-19)14-20(13-17)25(24)30;/h9,15-20H,10-14H2,1-7H3;/q-2;.
What are the key properties of CID 140756361?
CID 140756361 has a molecular weight of 594.84 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140756361 is sourced from PubChem (CID 140756361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).