CID 176802784

C43H53IrN2O2Si- — CID 176802784

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc(C5CC[Si](C)(C)CC5)cc(c43)n3c4ccccc4c(c1)c23.[Ir]
InChIInChI=1S/C29H27N2Si.C14H26O2.Ir/c1-18-14-23-22-6-4-5-7-25(22)31-26-17-21(19-9-12-32(2,3)13-10-19)16-20-8-11-30-28(27(20)26)24(15-18)29(23)31;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-8,11,14,16-17,19H,9-10,12-13H2,1-3H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;
InChIKeyQCWZVWNHECWVGU-BEGQHWPVSA-N
MW850.21 g/mol
LogP12.34
Rot. Bonds8

About CID 176802784

CID 176802784 (PubChem CID 176802784) has the molecular formula C43H53IrN2O2Si- and a molecular weight of 850.21 g/mol.

Molecular Properties

Compound NameCID 176802784
PubChem CID176802784
Molecular FormulaC43H53IrN2O2Si-
Molecular Weight850.21 g/mol
Exact Mass850.35
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc(C5CC[Si](C)(C)CC5)cc(c43)n3c4ccccc4c(c1)c23.[Ir]
InChIInChI=1S/C29H27N2Si.C14H26O2.Ir/c1-18-14-23-22-6-4-5-7-25(22)31-26-17-21(19-9-12-32(2,3)13-10-19)16-20-8-11-30-28(27(20)26)24(15-18)29(23)31;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-8,11,14,16-17,19H,9-10,12-13H2,1-3H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;
InChIKeyQCWZVWNHECWVGU-BEGQHWPVSA-N
XLogP12.34
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.21
LogP ≤ 512.34
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_2', 'substructure': 'N/A'}

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CID 176802768
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Frequently Asked Questions

What is the IUPAC name of CID 176802784?
The IUPAC name of CID 176802784 (CID 176802784) is not available.
What is the SMILES notation for CID 176802784?
The canonical SMILES for CID 176802784 is CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc(C5CC[Si](C)(C)CC5)cc(c43)n3c4ccccc4c(c1)c23.[Ir].
What is the InChIKey of CID 176802784?
The InChIKey is QCWZVWNHECWVGU-BEGQHWPVSA-N. The full InChI is InChI=1S/C29H27N2Si.C14H26O2.Ir/c1-18-14-23-22-6-4-5-7-25(22)31-26-17-21(19-9-12-32(2,3)13-10-19)16-20-8-11-30-28(27(20)26)24(15-18)29(23)31;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-8,11,14,16-17,19H,9-10,12-13H2,1-3H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;.
What are the key properties of CID 176802784?
CID 176802784 has a molecular weight of 850.21 g/mol, XLogP of 12.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176802784 is sourced from PubChem (CID 176802784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).