CID 164815506

C43H58IrNO3- — CID 164815506

IUPAC—
SMILESCC(C)(C)Cc1c[c-]c2c3c1oc1c(CC(C)(C)C)ccc(c13)C(C)(C)c1cccnc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H34NO.C13H24O2.Ir/c1-28(2,3)16-18-11-13-20-23-24-21(30(7,8)22-10-9-15-31-25(20)22)14-12-19(17-29(4,5)6)27(24)32-26(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-12,14-15H,16-17H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRECWCKQDTQXEBM-DZTQYQPZSA-N
MW829.16 g/mol
LogP12.13
Rot. Bonds9

About CID 164815506

CID 164815506 (PubChem CID 164815506) has the molecular formula C43H58IrNO3- and a molecular weight of 829.16 g/mol.

Molecular Properties

Compound NameCID 164815506
PubChem CID164815506
Molecular FormulaC43H58IrNO3-
Molecular Weight829.16 g/mol
Exact Mass829.41
IUPAC Name—
SMILESCC(C)(C)Cc1c[c-]c2c3c1oc1c(CC(C)(C)C)ccc(c13)C(C)(C)c1cccnc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H34NO.C13H24O2.Ir/c1-28(2,3)16-18-11-13-20-23-24-21(30(7,8)22-10-9-15-31-25(20)22)14-12-19(17-29(4,5)6)27(24)32-26(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-12,14-15H,16-17H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRECWCKQDTQXEBM-DZTQYQPZSA-N
XLogP12.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.16
LogP ≤ 512.13
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 164814304
CID 164814304
CID 164748577
CID 164748577
CID 164815306
CID 164815306
CID 164748402
CID 164748402
CID 164814851
CID 164814851
CID 164814953
CID 164814953
CID 164815161
CID 164815161
CID 164814576
CID 164814576
CID 164748406
CID 164748406
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
CID 168816929
CID 164749089
CID 164749089

Frequently Asked Questions

What is the IUPAC name of CID 164815506?
The IUPAC name of CID 164815506 (CID 164815506) is not available.
What is the SMILES notation for CID 164815506?
The canonical SMILES for CID 164815506 is CC(C)(C)Cc1c[c-]c2c3c1oc1c(CC(C)(C)C)ccc(c13)C(C)(C)c1cccnc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164815506?
The InChIKey is RECWCKQDTQXEBM-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H34NO.C13H24O2.Ir/c1-28(2,3)16-18-11-13-20-23-24-21(30(7,8)22-10-9-15-31-25(20)22)14-12-19(17-29(4,5)6)27(24)32-26(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-12,14-15H,16-17H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164815506?
CID 164815506 has a molecular weight of 829.16 g/mol, XLogP of 12.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815506 is sourced from PubChem (CID 164815506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).