CID 171461615

C74H73IrN3OSi-2 — CID 171461615

IUPAC—
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5[c-]ccc6c5oc5cc7c(ccc8ccccc87)cc56)nc5ccccc54)c(C(C)C)c3)cc2)c(C(C)C)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C60H57N2O.C14H16NSi.Ir/c1-34(2)43-29-48(35(3)4)57(49(30-43)36(5)6)41-25-22-39(23-26-41)44-31-50(37(7)8)58(51(32-44)38(9)10)62-55-21-14-13-20-54(55)61-60(62)47-19-15-18-46-53-28-42-27-24-40-16-11-12-17-45(40)52(42)33-56(53)63-59(46)47;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h11-18,20-38H,1-10H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyVTZHYLAMFLTSDM-UHFFFAOYSA-N
MW1240.72 g/mol
LogP20.74
Rot. Bonds11

About CID 171461615

CID 171461615 (PubChem CID 171461615) has the molecular formula C74H73IrN3OSi-2 and a molecular weight of 1240.72 g/mol.

Molecular Properties

Compound NameCID 171461615
PubChem CID171461615
Molecular FormulaC74H73IrN3OSi-2
Molecular Weight1240.72 g/mol
Exact Mass1240.52
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5[c-]ccc6c5oc5cc7c(ccc8ccccc87)cc56)nc5ccccc54)c(C(C)C)c3)cc2)c(C(C)C)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C60H57N2O.C14H16NSi.Ir/c1-34(2)43-29-48(35(3)4)57(49(30-43)36(5)6)41-25-22-39(23-26-41)44-31-50(37(7)8)58(51(32-44)38(9)10)62-55-21-14-13-20-54(55)61-60(62)47-19-15-18-46-53-28-42-27-24-40-16-11-12-17-45(40)52(42)33-56(53)63-59(46)47;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h11-18,20-38H,1-10H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyVTZHYLAMFLTSDM-UHFFFAOYSA-N
XLogP20.74
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.72
LogP ≤ 520.74
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

CID 172542951
CID 172542951
CID 171461561
CID 171461561
CID 171461742
CID 171461742
CID 171461647
CID 171461647
CID 176823422
CID 176823422
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 171052103
CID 171461717
CID 171461717
CID 171461750
CID 171461750
CID 177102476
CID 177102476
CID 156658638
CID 156658638
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197

Frequently Asked Questions

What is the IUPAC name of CID 171461615?
The IUPAC name of CID 171461615 (CID 171461615) is not available.
What is the SMILES notation for CID 171461615?
The canonical SMILES for CID 171461615 is CC(C)c1cc(C(C)C)c(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5[c-]ccc6c5oc5cc7c(ccc8ccccc87)cc56)nc5ccccc54)c(C(C)C)c3)cc2)c(C(C)C)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 171461615?
The InChIKey is VTZHYLAMFLTSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57N2O.C14H16NSi.Ir/c1-34(2)43-29-48(35(3)4)57(49(30-43)36(5)6)41-25-22-39(23-26-41)44-31-50(37(7)8)58(51(32-44)38(9)10)62-55-21-14-13-20-54(55)61-60(62)47-19-15-18-46-53-28-42-27-24-40-16-11-12-17-45(40)52(42)33-56(53)63-59(46)47;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h11-18,20-38H,1-10H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 171461615?
CID 171461615 has a molecular weight of 1240.72 g/mol, XLogP of 20.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171461615 is sourced from PubChem (CID 171461615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).