CID 146934129

C39H40IrN5O — CID 146934129

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc2c1oc1c(N3[CH-]N(C(C)C)C=N3)[c-]ccc12.[Ir+3]
InChIInChI=1S/C21H23N2.C18H17N3O.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-12(2)20-10-19-21(11-20)16-9-5-8-15-14-7-4-6-13(3)17(14)22-18(15)16;/h5-9,11-16H,1-4H3;4-8,10-12H,1-3H3;/q-1;-2;+3
InChIKeyJNXKWPPCBGOKTA-UHFFFAOYSA-N
MW787.00 g/mol
LogP9.87
Rot. Bonds6

About CID 146934129

CID 146934129 (PubChem CID 146934129) has the molecular formula C39H40IrN5O and a molecular weight of 787.00 g/mol.

Molecular Properties

Compound NameCID 146934129
PubChem CID146934129
Molecular FormulaC39H40IrN5O
Molecular Weight787.00 g/mol
Exact Mass787.29
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc2c1oc1c(N3[CH-]N(C(C)C)C=N3)[c-]ccc12.[Ir+3]
InChIInChI=1S/C21H23N2.C18H17N3O.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-12(2)20-10-19-21(11-20)16-9-5-8-15-14-7-4-6-13(3)17(14)22-18(15)16;/h5-9,11-16H,1-4H3;4-8,10-12H,1-3H3;/q-1;-2;+3
InChIKeyJNXKWPPCBGOKTA-UHFFFAOYSA-N
XLogP9.87
TPSA49.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;bis(2-(3H-dibenzothiophen-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);1-methyl-2-phenylimidazole
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Frequently Asked Questions

What is the IUPAC name of CID 146934129?
The IUPAC name of CID 146934129 (CID 146934129) is not available.
What is the SMILES notation for CID 146934129?
The canonical SMILES for CID 146934129 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc2c1oc1c(N3[CH-]N(C(C)C)C=N3)[c-]ccc12.[Ir+3].
What is the InChIKey of CID 146934129?
The InChIKey is JNXKWPPCBGOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2.C18H17N3O.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-12(2)20-10-19-21(11-20)16-9-5-8-15-14-7-4-6-13(3)17(14)22-18(15)16;/h5-9,11-16H,1-4H3;4-8,10-12H,1-3H3;/q-1;-2;+3.
What are the key properties of CID 146934129?
CID 146934129 has a molecular weight of 787.00 g/mol, XLogP of 9.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146934129 is sourced from PubChem (CID 146934129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).