CID 164748949

C43H49IrN2O2- — CID 164748949

IUPAC—
SMILESCC(C)(C)Cc1cc2c3c(nccc3c1)-c1[c-]cc3ccccc3c1N2c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H25N2.C13H24O2.Ir/c1-30(2,3)19-20-17-22-15-16-31-28-25-14-13-21-9-7-8-12-24(21)29(25)32(26(18-20)27(22)28)23-10-5-4-6-11-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-18H,19H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJGLVUTKTGVCVIV-DZTQYQPZSA-N
MW818.09 g/mol
LogP12.09
Rot. Bonds9

About CID 164748949

CID 164748949 (PubChem CID 164748949) has the molecular formula C43H49IrN2O2- and a molecular weight of 818.09 g/mol.

Molecular Properties

Compound NameCID 164748949
PubChem CID164748949
Molecular FormulaC43H49IrN2O2-
Molecular Weight818.09 g/mol
Exact Mass818.34
IUPAC Name—
SMILESCC(C)(C)Cc1cc2c3c(nccc3c1)-c1[c-]cc3ccccc3c1N2c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H25N2.C13H24O2.Ir/c1-30(2,3)19-20-17-22-15-16-31-28-25-14-13-21-9-7-8-12-24(21)29(25)32(26(18-20)27(22)28)23-10-5-4-6-11-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-18H,19H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJGLVUTKTGVCVIV-DZTQYQPZSA-N
XLogP12.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.09
LogP ≤ 512.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 164749005
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CID 164815053
CID 164815053
CID 170658587
CID 170658587
CID 164748804
CID 164748804
CID 176607128
CID 176607128
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-12-(3H-naphthalen-3-id-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;iridium
CID 168816536
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
CID 165170297
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CID 164749045
CID 164749045

Frequently Asked Questions

What is the IUPAC name of CID 164748949?
The IUPAC name of CID 164748949 (CID 164748949) is not available.
What is the SMILES notation for CID 164748949?
The canonical SMILES for CID 164748949 is CC(C)(C)Cc1cc2c3c(nccc3c1)-c1[c-]cc3ccccc3c1N2c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164748949?
The InChIKey is JGLVUTKTGVCVIV-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H25N2.C13H24O2.Ir/c1-30(2,3)19-20-17-22-15-16-31-28-25-14-13-21-9-7-8-12-24(21)29(25)32(26(18-20)27(22)28)23-10-5-4-6-11-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-18H,19H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748949?
CID 164748949 has a molecular weight of 818.09 g/mol, XLogP of 12.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748949 is sourced from PubChem (CID 164748949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).