CID 164748938

C33H35IrN3O-2 — CID 164748938

IUPAC—
SMILESCC(=O)/C=C(/C)[N-]C1CCCCC1.Cc1ccc2cnc3c(c2c1)C(C)(C)c1cccc2nc[c-]c-3c12.[Ir]
InChIInChI=1S/C22H17N2.C11H19NO.Ir/c1-13-7-8-14-12-24-21-15-9-10-23-18-6-4-5-17(19(15)18)22(2,3)20(21)16(14)11-13;1-9(8-10(2)13)12-11-6-4-3-5-7-11;/h4-8,10-12H,1-3H3;8,11H,3-7H2,1-2H3,(H,12,13);/q-1;;/p-1
InChIKeyNKGAPXZFFZQYCA-UHFFFAOYSA-M
MW681.88 g/mol
LogP8.38
Rot. Bonds3

About CID 164748938

CID 164748938 (PubChem CID 164748938) has the molecular formula C33H35IrN3O-2 and a molecular weight of 681.88 g/mol.

Molecular Properties

Compound NameCID 164748938
PubChem CID164748938
Molecular FormulaC33H35IrN3O-2
Molecular Weight681.88 g/mol
Exact Mass682.24
IUPAC Name—
SMILESCC(=O)/C=C(/C)[N-]C1CCCCC1.Cc1ccc2cnc3c(c2c1)C(C)(C)c1cccc2nc[c-]c-3c12.[Ir]
InChIInChI=1S/C22H17N2.C11H19NO.Ir/c1-13-7-8-14-12-24-21-15-9-10-23-18-6-4-5-17(19(15)18)22(2,3)20(21)16(14)11-13;1-9(8-10(2)13)12-11-6-4-3-5-7-11;/h4-8,10-12H,1-3H3;8,11H,3-7H2,1-2H3,(H,12,13);/q-1;;/p-1
InChIKeyNKGAPXZFFZQYCA-UHFFFAOYSA-M
XLogP8.38
TPSA56.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 164749089
CID 164749089
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CID 164748808
CID 164748808
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CID 164815148
CID 164749181
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CID 164814440
5-cyclobutyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cycloheptyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 158485270
12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene
CID 164815447

Frequently Asked Questions

What is the IUPAC name of CID 164748938?
The IUPAC name of CID 164748938 (CID 164748938) is not available.
What is the SMILES notation for CID 164748938?
The canonical SMILES for CID 164748938 is CC(=O)/C=C(/C)[N-]C1CCCCC1.Cc1ccc2cnc3c(c2c1)C(C)(C)c1cccc2nc[c-]c-3c12.[Ir].
What is the InChIKey of CID 164748938?
The InChIKey is NKGAPXZFFZQYCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N2.C11H19NO.Ir/c1-13-7-8-14-12-24-21-15-9-10-23-18-6-4-5-17(19(15)18)22(2,3)20(21)16(14)11-13;1-9(8-10(2)13)12-11-6-4-3-5-7-11;/h4-8,10-12H,1-3H3;8,11H,3-7H2,1-2H3,(H,12,13);/q-1;;/p-1.
What are the key properties of CID 164748938?
CID 164748938 has a molecular weight of 681.88 g/mol, XLogP of 8.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748938 is sourced from PubChem (CID 164748938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).