CID 164748577

C39H49IrN2O2- — CID 164748577

IUPAC—
SMILESCC(C)(C)Cc1cc2c3c(nccc3c1)-c1[c-]cc3ncccc3c1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H25N2.C13H24O2.Ir/c1-25(2,3)15-16-13-17-10-12-28-24-19-8-9-21-18(7-6-11-27-21)23(19)26(4,5)20(14-16)22(17)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-14H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIQQXSDKELKCMAK-DZTQYQPZSA-N
MW770.05 g/mol
LogP10.35
Rot. Bonds8

About CID 164748577

CID 164748577 (PubChem CID 164748577) has the molecular formula C39H49IrN2O2- and a molecular weight of 770.05 g/mol.

Molecular Properties

Compound NameCID 164748577
PubChem CID164748577
Molecular FormulaC39H49IrN2O2-
Molecular Weight770.05 g/mol
Exact Mass770.34
IUPAC Name—
SMILESCC(C)(C)Cc1cc2c3c(nccc3c1)-c1[c-]cc3ncccc3c1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H25N2.C13H24O2.Ir/c1-25(2,3)15-16-13-17-10-12-28-24-19-8-9-21-18(7-6-11-27-21)23(19)26(4,5)20(14-16)22(17)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-14H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIQQXSDKELKCMAK-DZTQYQPZSA-N
XLogP10.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.05
LogP ≤ 510.35
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

CID 164748406
CID 164748406
CID 164748949
CID 164748949
CID 164749210
CID 164749210
CID 164748402
CID 164748402
CID 164815506
CID 164815506
CID 164749045
CID 164749045
CID 164749005
CID 164749005
CID 164748845
CID 164748845
CID 165170297
CID 165170297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-ide;iridium
CID 176585562
CID 164749066
CID 164749066
CID 176606951
CID 176606951

Frequently Asked Questions

What is the IUPAC name of CID 164748577?
The IUPAC name of CID 164748577 (CID 164748577) is not available.
What is the SMILES notation for CID 164748577?
The canonical SMILES for CID 164748577 is CC(C)(C)Cc1cc2c3c(nccc3c1)-c1[c-]cc3ncccc3c1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164748577?
The InChIKey is IQQXSDKELKCMAK-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H25N2.C13H24O2.Ir/c1-25(2,3)15-16-13-17-10-12-28-24-19-8-9-21-18(7-6-11-27-21)23(19)26(4,5)20(14-16)22(17)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-14H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748577?
CID 164748577 has a molecular weight of 770.05 g/mol, XLogP of 10.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748577 is sourced from PubChem (CID 164748577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).