CID 164749066

C40H49IrN2O2- — CID 164749066

IUPAC—
SMILESCC1(C)c2nc3ccccc3[c-]c2-c2nccc3cc(C4CCCCC4)cc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H25N2.C13H24O2.Ir/c1-27(2)22-16-20(17-8-4-3-5-9-17)14-19-12-13-28-25(24(19)22)21-15-18-10-6-7-11-23(18)29-26(21)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,10-14,16-17H,3-5,8-9H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWQULCNDRGLGOIY-DZTQYQPZSA-N
MW782.06 g/mol
LogP10.80
Rot. Bonds8

About CID 164749066

CID 164749066 (PubChem CID 164749066) has the molecular formula C40H49IrN2O2- and a molecular weight of 782.06 g/mol.

Molecular Properties

Compound NameCID 164749066
PubChem CID164749066
Molecular FormulaC40H49IrN2O2-
Molecular Weight782.06 g/mol
Exact Mass782.34
IUPAC Name—
SMILESCC1(C)c2nc3ccccc3[c-]c2-c2nccc3cc(C4CCCCC4)cc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H25N2.C13H24O2.Ir/c1-27(2)22-16-20(17-8-4-3-5-9-17)14-19-12-13-28-25(24(19)22)21-15-18-10-6-7-11-23(18)29-26(21)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,10-14,16-17H,3-5,8-9H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWQULCNDRGLGOIY-DZTQYQPZSA-N
XLogP10.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.06
LogP ≤ 510.80
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 164749210
CID 164748406
CID 164748406
CID 164748402
CID 164748402
CID 176812452
CID 176812452
CID 176881043
CID 176881043
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
CID 176812392
CID 176812392
CID 165170297
CID 165170297
CID 164748577
CID 164748577
CID 177102551
CID 177102551
CID 176881067
CID 176881067
CID 166496784
CID 166496784

Frequently Asked Questions

What is the IUPAC name of CID 164749066?
The IUPAC name of CID 164749066 (CID 164749066) is not available.
What is the SMILES notation for CID 164749066?
The canonical SMILES for CID 164749066 is CC1(C)c2nc3ccccc3[c-]c2-c2nccc3cc(C4CCCCC4)cc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164749066?
The InChIKey is WQULCNDRGLGOIY-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H25N2.C13H24O2.Ir/c1-27(2)22-16-20(17-8-4-3-5-9-17)14-19-12-13-28-25(24(19)22)21-15-18-10-6-7-11-23(18)29-26(21)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,10-14,16-17H,3-5,8-9H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164749066?
CID 164749066 has a molecular weight of 782.06 g/mol, XLogP of 10.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749066 is sourced from PubChem (CID 164749066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).