CID 176817184

C61H53IrN5O2-2 — CID 176817184

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c2oc3c(-c4nc5cccc(C([2H])([2H])[2H])c5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C([2H])([2H])[2H])c3c2cc2oc3cc(C#N)ccc3c12.[Ir]
InChIInChI=1S/C47H38N3O2.C14H15N2.Ir/c1-25(2)35-21-32(31-13-9-8-10-14-31)22-36(26(3)4)44(35)50-43-28(6)12-11-15-38(43)49-47(50)34-18-16-27(5)41-37-23-40-42(29(7)45(37)52-46(34)41)33-19-17-30(24-48)20-39(33)51-40;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h8-17,19-23,25-26H,1-7H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3,6D3,7D3;;
InChIKeyFTTRRDXSJRJMLN-KMKVMDKVSA-N
MW1089.40 g/mol
LogP16.24
Rot. Bonds9

About CID 176817184

CID 176817184 (PubChem CID 176817184) has the molecular formula C61H53IrN5O2-2 and a molecular weight of 1089.40 g/mol.

Molecular Properties

Compound NameCID 176817184
PubChem CID176817184
Molecular FormulaC61H53IrN5O2-2
Molecular Weight1089.40 g/mol
Exact Mass1089.44
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c2oc3c(-c4nc5cccc(C([2H])([2H])[2H])c5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C([2H])([2H])[2H])c3c2cc2oc3cc(C#N)ccc3c12.[Ir]
InChIInChI=1S/C47H38N3O2.C14H15N2.Ir/c1-25(2)35-21-32(31-13-9-8-10-14-31)22-36(26(3)4)44(35)50-43-28(6)12-11-15-38(43)49-47(50)34-18-16-27(5)41-37-23-40-42(29(7)45(37)52-46(34)41)33-19-17-30(24-48)20-39(33)51-40;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h8-17,19-23,25-26H,1-7H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3,6D3,7D3;;
InChIKeyFTTRRDXSJRJMLN-KMKVMDKVSA-N
XLogP16.24
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.40
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 176617896
CID 176617896
CID 177303221
CID 177303221
CID 176624397
CID 176624397
18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile
CID 176817185
CID 176823573
CID 176823573
18-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-15-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-7-carbonitrile
CID 176617875
CID 176823191
CID 176823191
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389
CID 176624428
CID 176624428
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole
CID 176724438
1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine
CID 170537810
CID 176817504
CID 176817504

Frequently Asked Questions

What is the IUPAC name of CID 176817184?
The IUPAC name of CID 176817184 (CID 176817184) is not available.
What is the SMILES notation for CID 176817184?
The canonical SMILES for CID 176817184 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c2oc3c(-c4nc5cccc(C([2H])([2H])[2H])c5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C([2H])([2H])[2H])c3c2cc2oc3cc(C#N)ccc3c12.[Ir].
What is the InChIKey of CID 176817184?
The InChIKey is FTTRRDXSJRJMLN-KMKVMDKVSA-N. The full InChI is InChI=1S/C47H38N3O2.C14H15N2.Ir/c1-25(2)35-21-32(31-13-9-8-10-14-31)22-36(26(3)4)44(35)50-43-28(6)12-11-15-38(43)49-47(50)34-18-16-27(5)41-37-23-40-42(29(7)45(37)52-46(34)41)33-19-17-30(24-48)20-39(33)51-40;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h8-17,19-23,25-26H,1-7H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3,6D3,7D3;;.
What are the key properties of CID 176817184?
CID 176817184 has a molecular weight of 1089.40 g/mol, XLogP of 16.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176817184 is sourced from PubChem (CID 176817184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).