CID 156655411

C33H32IrN3O2- — CID 156655411

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3cnccn3)cc3c2N(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C28H24N3.C5H8O2.Ir/c1-27(2)19-9-5-7-11-24(19)31-25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)31)23-17-29-13-14-30-23;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyALFFISSZEDQKID-LWFKIUJUSA-N
MW694.86 g/mol
LogP7.73
Rot. Bonds2

About CID 156655411

CID 156655411 (PubChem CID 156655411) has the molecular formula C33H32IrN3O2- and a molecular weight of 694.86 g/mol.

Molecular Properties

Compound NameCID 156655411
PubChem CID156655411
Molecular FormulaC33H32IrN3O2-
Molecular Weight694.86 g/mol
Exact Mass695.21
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3cnccn3)cc3c2N(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C28H24N3.C5H8O2.Ir/c1-27(2)19-9-5-7-11-24(19)31-25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)31)23-17-29-13-14-30-23;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyALFFISSZEDQKID-LWFKIUJUSA-N
XLogP7.73
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655411?
The IUPAC name of CID 156655411 (CID 156655411) is not available.
What is the SMILES notation for CID 156655411?
The canonical SMILES for CID 156655411 is CC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3cnccn3)cc3c2N(c2ccccc21)c1ccccc1C3(C)C.[Ir].
What is the InChIKey of CID 156655411?
The InChIKey is ALFFISSZEDQKID-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H24N3.C5H8O2.Ir/c1-27(2)19-9-5-7-11-24(19)31-25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)31)23-17-29-13-14-30-23;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655411?
CID 156655411 has a molecular weight of 694.86 g/mol, XLogP of 7.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655411 is sourced from PubChem (CID 156655411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).