CID 177294289

C42H40IrN4O-2 — CID 177294289

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)c1c([c-]cc3nc(C(C)(C)C)oc31)c1nc3ccccc3n21.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir]
InChIInChI=1S/C28H26N3O.C14H14N.Ir/c1-27(2,3)16-11-14-21-18(15-16)23-17(25-29-19-9-7-8-10-22(19)31(21)25)12-13-20-24(23)32-26(30-20)28(4,5)6;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-15H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyPCPDKVQZWSYAAB-UHFFFAOYSA-N
MW809.03 g/mol
LogP10.80
Rot. Bonds1

About CID 177294289

CID 177294289 (PubChem CID 177294289) has the molecular formula C42H40IrN4O-2 and a molecular weight of 809.03 g/mol.

Molecular Properties

Compound NameCID 177294289
PubChem CID177294289
Molecular FormulaC42H40IrN4O-2
Molecular Weight809.03 g/mol
Exact Mass809.28
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)c1c([c-]cc3nc(C(C)(C)C)oc31)c1nc3ccccc3n21.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir]
InChIInChI=1S/C28H26N3O.C14H14N.Ir/c1-27(2,3)16-11-14-21-18(15-16)23-17(25-29-19-9-7-8-10-22(19)31(21)25)12-13-20-24(23)32-26(30-20)28(4,5)6;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-15H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyPCPDKVQZWSYAAB-UHFFFAOYSA-N
XLogP10.80
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.03
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

CID 177294241
CID 177294241
CID 176753045
CID 176753045
CID 176752931
CID 176752931
CID 169309459
CID 169309459
CID 176752864
CID 176752864
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156658176
2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802720
CID 176752922
CID 176752922
2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802896
CID 176753055
CID 176753055
CID 177294373
CID 177294373
CID 177264306
CID 177264306

Frequently Asked Questions

What is the IUPAC name of CID 177294289?
The IUPAC name of CID 177294289 (CID 177294289) is not available.
What is the SMILES notation for CID 177294289?
The canonical SMILES for CID 177294289 is CC(C)(C)c1ccc2c(c1)c1c([c-]cc3nc(C(C)(C)C)oc31)c1nc3ccccc3n21.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir].
What is the InChIKey of CID 177294289?
The InChIKey is PCPDKVQZWSYAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N3O.C14H14N.Ir/c1-27(2,3)16-11-14-21-18(15-16)23-17(25-29-19-9-7-8-10-22(19)31(21)25)12-13-20-24(23)32-26(30-20)28(4,5)6;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-15H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;.
What are the key properties of CID 177294289?
CID 177294289 has a molecular weight of 809.03 g/mol, XLogP of 10.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177294289 is sourced from PubChem (CID 177294289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).