CID 176881067

C45H51IrN2O2Si- — CID 176881067

IUPAC—
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)[Si](C)(C)c1nc2ccccc2[c-]c1-5.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H27N2Si.C13H24O2.Ir/c1-19(2)15-20-9-10-21-11-12-23-24-13-14-33-31-27-17-22-7-5-6-8-28(22)34-32(27)35(3,4)29(30(24)31)18-26(23)25(21)16-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16,18-19H,15H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGWTCSWNFQTZHRD-DZTQYQPZSA-N
MW872.22 g/mol
LogP10.76
Rot. Bonds9

About CID 176881067

CID 176881067 (PubChem CID 176881067) has the molecular formula C45H51IrN2O2Si- and a molecular weight of 872.22 g/mol.

Molecular Properties

Compound NameCID 176881067
PubChem CID176881067
Molecular FormulaC45H51IrN2O2Si-
Molecular Weight872.22 g/mol
Exact Mass872.34
IUPAC Name—
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)[Si](C)(C)c1nc2ccccc2[c-]c1-5.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H27N2Si.C13H24O2.Ir/c1-19(2)15-20-9-10-21-11-12-23-24-13-14-33-31-27-17-22-7-5-6-8-28(22)34-32(27)35(3,4)29(30(24)31)18-26(23)25(21)16-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16,18-19H,15H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGWTCSWNFQTZHRD-DZTQYQPZSA-N
XLogP10.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.22
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 176880917
CID 176881105
CID 176881105
CID 166496784
CID 166496784
CID 176880792
CID 176880792
CID 165170297
CID 165170297
CID 164749210
CID 164749210
CID 176880737
CID 176880737
CID 164723023
CID 164723023
CID 164748406
CID 164748406
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006

Frequently Asked Questions

What is the IUPAC name of CID 176881067?
The IUPAC name of CID 176881067 (CID 176881067) is not available.
What is the SMILES notation for CID 176881067?
The canonical SMILES for CID 176881067 is CC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)[Si](C)(C)c1nc2ccccc2[c-]c1-5.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 176881067?
The InChIKey is GWTCSWNFQTZHRD-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H27N2Si.C13H24O2.Ir/c1-19(2)15-20-9-10-21-11-12-23-24-13-14-33-31-27-17-22-7-5-6-8-28(22)34-32(27)35(3,4)29(30(24)31)18-26(23)25(21)16-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16,18-19H,15H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176881067?
CID 176881067 has a molecular weight of 872.22 g/mol, XLogP of 10.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176881067 is sourced from PubChem (CID 176881067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).