CID 164749045

C40H49IrN2O2- — CID 164749045

IUPAC—
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]cc3cnccc3c1C21CCCC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H25N2.C13H24O2.Ir/c1-26(2,3)19-14-17-8-13-29-25-21-7-6-18-16-28-12-9-20(18)24(21)27(10-4-5-11-27)22(15-19)23(17)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6,8-9,12-16H,4-5,10-11H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQOJZKFAHYSLWHA-DZTQYQPZSA-N
MW782.06 g/mol
LogP10.59
Rot. Bonds7

About CID 164749045

CID 164749045 (PubChem CID 164749045) has the molecular formula C40H49IrN2O2- and a molecular weight of 782.06 g/mol.

Molecular Properties

Compound NameCID 164749045
PubChem CID164749045
Molecular FormulaC40H49IrN2O2-
Molecular Weight782.06 g/mol
Exact Mass782.34
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]cc3cnccc3c1C21CCCC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H25N2.C13H24O2.Ir/c1-26(2,3)19-14-17-8-13-29-25-21-7-6-18-16-28-12-9-20(18)24(21)27(10-4-5-11-27)22(15-19)23(17)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6,8-9,12-16H,4-5,10-11H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQOJZKFAHYSLWHA-DZTQYQPZSA-N
XLogP10.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.06
LogP ≤ 510.59
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 164748402
CID 164748406
CID 164748406
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CID 164748577
CID 165170297
CID 165170297
CID 164748949
CID 164748949
CID 176812452
CID 176812452
CID 164749005
CID 164749005
CID 164749210
CID 164749210
CID 164749066
CID 164749066
CID 164815053
CID 164815053
CID 164814304
CID 164814304
CID 176812392
CID 176812392

Frequently Asked Questions

What is the IUPAC name of CID 164749045?
The IUPAC name of CID 164749045 (CID 164749045) is not available.
What is the SMILES notation for CID 164749045?
The canonical SMILES for CID 164749045 is CC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]cc3cnccc3c1C21CCCC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164749045?
The InChIKey is QOJZKFAHYSLWHA-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H25N2.C13H24O2.Ir/c1-26(2,3)19-14-17-8-13-29-25-21-7-6-18-16-28-12-9-20(18)24(21)27(10-4-5-11-27)22(15-19)23(17)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6,8-9,12-16H,4-5,10-11H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164749045?
CID 164749045 has a molecular weight of 782.06 g/mol, XLogP of 10.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749045 is sourced from PubChem (CID 164749045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).