CID 176624387

C52H51IrN3O-2 — CID 176624387

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2nccc(C(C)(C)C)n2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCCCC2)CC1.[Ir]
InChIInChI=1S/C37H34NO.C15H17N2.Ir/c1-24-23-38-34(21-31(24)26-14-18-37(19-15-26)16-5-2-6-17-37)30-11-7-10-29-33-20-27-13-12-25-8-3-4-9-28(25)32(27)22-35(33)39-36(29)30;1-11-5-7-12(8-6-11)14-16-10-9-13(17-14)15(2,3)4;/h3-4,7-10,12-13,20-23,26H,2,5-6,14-19H2,1H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,26D;1D3;
InChIKeyFDJSWIWPAMYWDJ-VSSSLOHOSA-N
MW933.26 g/mol
LogP14.22
Rot. Bonds5

About CID 176624387

CID 176624387 (PubChem CID 176624387) has the molecular formula C52H51IrN3O-2 and a molecular weight of 933.26 g/mol.

Molecular Properties

Compound NameCID 176624387
PubChem CID176624387
Molecular FormulaC52H51IrN3O-2
Molecular Weight933.26 g/mol
Exact Mass933.41
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2nccc(C(C)(C)C)n2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCCCC2)CC1.[Ir]
InChIInChI=1S/C37H34NO.C15H17N2.Ir/c1-24-23-38-34(21-31(24)26-14-18-37(19-15-26)16-5-2-6-17-37)30-11-7-10-29-33-20-27-13-12-25-8-3-4-9-28(25)32(27)22-35(33)39-36(29)30;1-11-5-7-12(8-6-11)14-16-10-9-13(17-14)15(2,3)4;/h3-4,7-10,12-13,20-23,26H,2,5-6,14-19H2,1H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,26D;1D3;
InChIKeyFDJSWIWPAMYWDJ-VSSSLOHOSA-N
XLogP14.22
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.26
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 176624417
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CID 176583782
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-5-(trideuteriomethyl)pyridine
CID 176583641
CID 176846644
CID 176846644
CID 166044054
CID 166044054
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454640
CID 162452594
CID 162452594
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454597
CID 162452618
CID 162452618
CID 158865459
CID 158865459

Frequently Asked Questions

What is the IUPAC name of CID 176624387?
The IUPAC name of CID 176624387 (CID 176624387) is not available.
What is the SMILES notation for CID 176624387?
The canonical SMILES for CID 176624387 is [2H]C([2H])([2H])c1c[c-]c(-c2nccc(C(C)(C)C)n2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCCCC2)CC1.[Ir].
What is the InChIKey of CID 176624387?
The InChIKey is FDJSWIWPAMYWDJ-VSSSLOHOSA-N. The full InChI is InChI=1S/C37H34NO.C15H17N2.Ir/c1-24-23-38-34(21-31(24)26-14-18-37(19-15-26)16-5-2-6-17-37)30-11-7-10-29-33-20-27-13-12-25-8-3-4-9-28(25)32(27)22-35(33)39-36(29)30;1-11-5-7-12(8-6-11)14-16-10-9-13(17-14)15(2,3)4;/h3-4,7-10,12-13,20-23,26H,2,5-6,14-19H2,1H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,26D;1D3;.
What are the key properties of CID 176624387?
CID 176624387 has a molecular weight of 933.26 g/mol, XLogP of 14.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176624387 is sourced from PubChem (CID 176624387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).