CID 176881105

C43H35IrN3Si-2 — CID 176881105

IUPAC—
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)[Si](C)(C)c1nc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C29H21N2Si.C14H14N.Ir/c1-17-8-9-18-10-11-20-21-12-13-30-28-24-15-19-6-4-5-7-25(19)31-29(24)32(2,3)26(27(21)28)16-23(20)22(18)14-17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-14,16H,1-3H3;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyHOZHVLWKEBOLRN-UHFFFAOYSA-N
MW814.08 g/mol
LogP9.47
Rot. Bonds1

About CID 176881105

CID 176881105 (PubChem CID 176881105) has the molecular formula C43H35IrN3Si-2 and a molecular weight of 814.08 g/mol.

Molecular Properties

Compound NameCID 176881105
PubChem CID176881105
Molecular FormulaC43H35IrN3Si-2
Molecular Weight814.08 g/mol
Exact Mass814.22
IUPAC Name—
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)[Si](C)(C)c1nc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C29H21N2Si.C14H14N.Ir/c1-17-8-9-18-10-11-20-21-12-13-30-28-24-15-19-6-4-5-7-25(19)31-29(24)32(2,3)26(27(21)28)16-23(20)22(18)14-17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-14,16H,1-3H3;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyHOZHVLWKEBOLRN-UHFFFAOYSA-N
XLogP9.47
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.08
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 176880931
CID 165170229
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CID 176881067
CID 165170283
CID 165170283
2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide
CID 176757455
CID 176880737
CID 176880737
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828555
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828319
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
CID 177294289
CID 177294289
CID 165170222
CID 165170222
CID 176880917
CID 176880917

Frequently Asked Questions

What is the IUPAC name of CID 176881105?
The IUPAC name of CID 176881105 (CID 176881105) is not available.
What is the SMILES notation for CID 176881105?
The canonical SMILES for CID 176881105 is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)[Si](C)(C)c1nc2ccccc2[c-]c1-5.[Ir].
What is the InChIKey of CID 176881105?
The InChIKey is HOZHVLWKEBOLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N2Si.C14H14N.Ir/c1-17-8-9-18-10-11-20-21-12-13-30-28-24-15-19-6-4-5-7-25(19)31-29(24)32(2,3)26(27(21)28)16-23(20)22(18)14-17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-14,16H,1-3H3;4-6,8-9H,1-3H3;/q2*-1;.
What are the key properties of CID 176881105?
CID 176881105 has a molecular weight of 814.08 g/mol, XLogP of 9.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176881105 is sourced from PubChem (CID 176881105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).