CID 156659672

C60H61IrN3OSi-2 — CID 156659672

IUPAC—
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C43H39N2O.C17H22NSi.Ir/c1-25(2)33-22-29(43(5,6)7)23-34(26(3)4)40(33)45-38-18-11-10-17-37(38)44-42(45)32-16-12-15-31-36-21-28-20-19-27-13-8-9-14-30(27)35(28)24-39(36)46-41(31)32;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h8-15,17-26H,1-7H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;
InChIKeyFQYPQULZRUVDBF-LTBAMTPYSA-N
MW1061.48 g/mol
LogP16.46
Rot. Bonds7

About CID 156659672

CID 156659672 (PubChem CID 156659672) has the molecular formula C60H61IrN3OSi-2 and a molecular weight of 1061.48 g/mol.

Molecular Properties

Compound NameCID 156659672
PubChem CID156659672
Molecular FormulaC60H61IrN3OSi-2
Molecular Weight1061.48 g/mol
Exact Mass1061.43
IUPAC Name—
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C43H39N2O.C17H22NSi.Ir/c1-25(2)33-22-29(43(5,6)7)23-34(26(3)4)40(33)45-38-18-11-10-17-37(38)44-42(45)32-16-12-15-31-36-21-28-20-19-27-13-8-9-14-30(27)35(28)24-39(36)46-41(31)32;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h8-15,17-26H,1-7H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;
InChIKeyFQYPQULZRUVDBF-LTBAMTPYSA-N
XLogP16.46
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.48
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 167331803
CID 171461717
CID 171461717
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 156658912
CID 176814972
CID 176814972
CID 171461561
CID 171461561
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156660679
CID 177102476
CID 177102476
6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164825578
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156670916
CID 172542951
CID 172542951
CID 176624392
CID 176624392
CID 171461615
CID 171461615

Frequently Asked Questions

What is the IUPAC name of CID 156659672?
The IUPAC name of CID 156659672 (CID 156659672) is not available.
What is the SMILES notation for CID 156659672?
The canonical SMILES for CID 156659672 is CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of CID 156659672?
The InChIKey is FQYPQULZRUVDBF-LTBAMTPYSA-N. The full InChI is InChI=1S/C43H39N2O.C17H22NSi.Ir/c1-25(2)33-22-29(43(5,6)7)23-34(26(3)4)40(33)45-38-18-11-10-17-37(38)44-42(45)32-16-12-15-31-36-21-28-20-19-27-13-8-9-14-30(27)35(28)24-39(36)46-41(31)32;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h8-15,17-26H,1-7H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;.
What are the key properties of CID 156659672?
CID 156659672 has a molecular weight of 1061.48 g/mol, XLogP of 16.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156659672 is sourced from PubChem (CID 156659672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).