CID 59358988

C29H23IrN4O- — CID 59358988

IUPAC—
SMILESCCn1c2ccccc2c2cc(C(C)(C)c3nc4c5ccc[c-]c5n5nccc5c4o3)ccc21.[Ir]
InChIInChI=1S/C29H23N4O.Ir/c1-4-32-22-11-7-5-9-19(22)21-17-18(13-14-23(21)32)29(2,3)28-31-26-20-10-6-8-12-24(20)33-25(15-16-30-33)27(26)34-28;/h5-11,13-17H,4H2,1-3H3;/q-1;
InChIKeyXSHLQFCKVMQGMR-UHFFFAOYSA-N
MW635.75 g/mol
LogP6.88
Rot. Bonds3

About CID 59358988

CID 59358988 (PubChem CID 59358988) has the molecular formula C29H23IrN4O- and a molecular weight of 635.75 g/mol.

Molecular Properties

Compound NameCID 59358988
PubChem CID59358988
Molecular FormulaC29H23IrN4O-
Molecular Weight635.75 g/mol
Exact Mass636.15
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(C(C)(C)c3nc4c5ccc[c-]c5n5nccc5c4o3)ccc21.[Ir]
InChIInChI=1S/C29H23N4O.Ir/c1-4-32-22-11-7-5-9-19(22)21-17-18(13-14-23(21)32)29(2,3)28-31-26-20-10-6-8-12-24(20)33-25(15-16-30-33)27(26)34-28;/h5-11,13-17H,4H2,1-3H3;/q-1;
InChIKeyXSHLQFCKVMQGMR-UHFFFAOYSA-N
XLogP6.88
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.75
LogP ≤ 56.88
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 59358988?
The IUPAC name of CID 59358988 (CID 59358988) is not available.
What is the SMILES notation for CID 59358988?
The canonical SMILES for CID 59358988 is CCn1c2ccccc2c2cc(C(C)(C)c3nc4c5ccc[c-]c5n5nccc5c4o3)ccc21.[Ir].
What is the InChIKey of CID 59358988?
The InChIKey is XSHLQFCKVMQGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N4O.Ir/c1-4-32-22-11-7-5-9-19(22)21-17-18(13-14-23(21)32)29(2,3)28-31-26-20-10-6-8-12-24(20)33-25(15-16-30-33)27(26)34-28;/h5-11,13-17H,4H2,1-3H3;/q-1;.
What are the key properties of CID 59358988?
CID 59358988 has a molecular weight of 635.75 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358988 is sourced from PubChem (CID 59358988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).