CID 140687843

C29H33IrN2- — CID 140687843

IUPAC—
SMILESCC1(C)c2cc3nc4c5[c-]cccc5ccn4c3c3c2C(C)(C1(C)C)C(C)(C)C3(C)C.[Ir]
InChIInChI=1S/C29H33N2.Ir/c1-25(2)19-16-20-23(31-15-14-17-12-10-11-13-18(17)24(31)30-20)22-21(19)29(9,27(25,5)6)28(7,8)26(22,3)4;/h10-12,14-16H,1-9H3;/q-1;
InChIKeyZASWTLXNCYIENI-UHFFFAOYSA-N
MW601.81 g/mol
LogP7.33
Rot. Bonds

About CID 140687843

CID 140687843 (PubChem CID 140687843) has the molecular formula C29H33IrN2- and a molecular weight of 601.81 g/mol.

Molecular Properties

Compound NameCID 140687843
PubChem CID140687843
Molecular FormulaC29H33IrN2-
Molecular Weight601.81 g/mol
Exact Mass602.23
IUPAC Name—
SMILESCC1(C)c2cc3nc4c5[c-]cccc5ccn4c3c3c2C(C)(C1(C)C)C(C)(C)C3(C)C.[Ir]
InChIInChI=1S/C29H33N2.Ir/c1-25(2)19-16-20-23(31-15-14-17-12-10-11-13-18(17)24(31)30-20)22-21(19)29(9,27(25,5)6)28(7,8)26(22,3)4;/h10-12,14-16H,1-9H3;/q-1;
InChIKeyZASWTLXNCYIENI-UHFFFAOYSA-N
XLogP7.33
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.81
LogP ≤ 57.33
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 140687843?
The IUPAC name of CID 140687843 (CID 140687843) is not available.
What is the SMILES notation for CID 140687843?
The canonical SMILES for CID 140687843 is CC1(C)c2cc3nc4c5[c-]cccc5ccn4c3c3c2C(C)(C1(C)C)C(C)(C)C3(C)C.[Ir].
What is the InChIKey of CID 140687843?
The InChIKey is ZASWTLXNCYIENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N2.Ir/c1-25(2)19-16-20-23(31-15-14-17-12-10-11-13-18(17)24(31)30-20)22-21(19)29(9,27(25,5)6)28(7,8)26(22,3)4;/h10-12,14-16H,1-9H3;/q-1;.
What are the key properties of CID 140687843?
CID 140687843 has a molecular weight of 601.81 g/mol, XLogP of 7.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140687843 is sourced from PubChem (CID 140687843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).