CID 158857881

C74H76Ir2N10O2 — CID 158857881

IUPAC—
SMILESC.C.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3]
InChIInChI=1S/2C21H23N2.2C15H11N3O.2CH4.2Ir/c2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;2*1-17-9-16-18(10-17)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;;;;/h2*5-9,11-16H,1-4H3;2*2-6,8-10H,1H3;2*1H4;;/q2*-1;2*-2;;;2*+3
InChIKeyVLPAIWIIFNEDHN-UHFFFAOYSA-N
MW1521.92 g/mol
LogP18.84
Rot. Bonds10

About CID 158857881

CID 158857881 (PubChem CID 158857881) has the molecular formula C74H76Ir2N10O2 and a molecular weight of 1521.92 g/mol.

Molecular Properties

Compound NameCID 158857881
PubChem CID158857881
Molecular FormulaC74H76Ir2N10O2
Molecular Weight1521.92 g/mol
Exact Mass1522.54
IUPAC Name—
SMILESC.C.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3]
InChIInChI=1S/2C21H23N2.2C15H11N3O.2CH4.2Ir/c2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;2*1-17-9-16-18(10-17)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;;;;/h2*5-9,11-16H,1-4H3;2*2-6,8-10H,1H3;2*1H4;;/q2*-1;2*-2;;;2*+3
InChIKeyVLPAIWIIFNEDHN-UHFFFAOYSA-N
XLogP18.84
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.92
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
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CID 58471916
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
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CID 157479785
CID 140637831
CID 140637831
1-[[2,4-di(propan-2-yl)dibenzofuran-3-yl]methyl]-2-phenylimidazole;1-[[2,6-di(propan-2-yl)phenyl]methyl]-2-phenylimidazole;platinum(2+)
CID 171723096

Frequently Asked Questions

What is the IUPAC name of CID 158857881?
The IUPAC name of CID 158857881 (CID 158857881) is not available.
What is the SMILES notation for CID 158857881?
The canonical SMILES for CID 158857881 is C.C.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].
What is the InChIKey of CID 158857881?
The InChIKey is VLPAIWIIFNEDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23N2.2C15H11N3O.2CH4.2Ir/c2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;2*1-17-9-16-18(10-17)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;;;;/h2*5-9,11-16H,1-4H3;2*2-6,8-10H,1H3;2*1H4;;/q2*-1;2*-2;;;2*+3.
What are the key properties of CID 158857881?
CID 158857881 has a molecular weight of 1521.92 g/mol, XLogP of 18.84, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158857881 is sourced from PubChem (CID 158857881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).