CID 176817338

C75H73IrN3O-2 — CID 176817338

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C60H57N2O.C15H16N.Ir/c1-35(2)49-31-43(39-24-22-38(23-25-39)42-28-44(59(6,7)8)33-45(29-42)60(9,10)11)32-50(36(3)4)56(49)62-55-37(5)16-14-21-53(55)61-58(62)48-20-15-19-47-52-30-41-27-26-40-17-12-13-18-46(40)51(41)34-54(52)63-57(47)48;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h12-19,21-36H,1-11H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyFMVCNIPRIDHXHM-YLSPSJLGSA-N
MW1227.66 g/mol
LogP21.03
Rot. Bonds8

About CID 176817338

CID 176817338 (PubChem CID 176817338) has the molecular formula C75H73IrN3O-2 and a molecular weight of 1227.66 g/mol.

Molecular Properties

Compound NameCID 176817338
PubChem CID176817338
Molecular FormulaC75H73IrN3O-2
Molecular Weight1227.66 g/mol
Exact Mass1227.56
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C60H57N2O.C15H16N.Ir/c1-35(2)49-31-43(39-24-22-38(23-25-39)42-28-44(59(6,7)8)33-45(29-42)60(9,10)11)32-50(36(3)4)56(49)62-55-37(5)16-14-21-53(55)61-58(62)48-20-15-19-47-52-30-41-27-26-40-17-12-13-18-46(40)51(41)34-54(52)63-57(47)48;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h12-19,21-36H,1-11H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyFMVCNIPRIDHXHM-YLSPSJLGSA-N
XLogP21.03
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.66
LogP ≤ 521.03
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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Frequently Asked Questions

What is the IUPAC name of CID 176817338?
The IUPAC name of CID 176817338 (CID 176817338) is not available.
What is the SMILES notation for CID 176817338?
The canonical SMILES for CID 176817338 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)cc3C(C)C)c12.[Ir].
What is the InChIKey of CID 176817338?
The InChIKey is FMVCNIPRIDHXHM-YLSPSJLGSA-N. The full InChI is InChI=1S/C60H57N2O.C15H16N.Ir/c1-35(2)49-31-43(39-24-22-38(23-25-39)42-28-44(59(6,7)8)33-45(29-42)60(9,10)11)32-50(36(3)4)56(49)62-55-37(5)16-14-21-53(55)61-58(62)48-20-15-19-47-52-30-41-27-26-40-17-12-13-18-46(40)51(41)34-54(52)63-57(47)48;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h12-19,21-36H,1-11H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176817338?
CID 176817338 has a molecular weight of 1227.66 g/mol, XLogP of 21.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176817338 is sourced from PubChem (CID 176817338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).