CID 162474308

C41H50IrNO2- — CID 162474308

IUPAC—
SMILESCCC(C)C(=O)/C=C(\O)C(C)CC.Cc1c[c-]c2c(c1)-c1cc(CC(C)(C)C)ccc1-c1cc(C(C)C)cc3ccnc-2c13.[Ir]
InChIInChI=1S/C30H30N.C11H20O2.Ir/c1-18(2)22-15-21-11-12-31-29-24-9-7-19(3)13-25(24)26-14-20(17-30(4,5)6)8-10-23(26)27(16-22)28(21)29;1-5-8(3)10(12)7-11(13)9(4)6-2;/h7-8,10-16,18H,17H2,1-6H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyIFCAKEGIYKTWAA-YAJOTRLJSA-N
MW781.07 g/mol
LogP11.46
Rot. Bonds7

About CID 162474308

CID 162474308 (PubChem CID 162474308) has the molecular formula C41H50IrNO2- and a molecular weight of 781.07 g/mol.

Molecular Properties

Compound NameCID 162474308
PubChem CID162474308
Molecular FormulaC41H50IrNO2-
Molecular Weight781.07 g/mol
Exact Mass781.35
IUPAC Name—
SMILESCCC(C)C(=O)/C=C(\O)C(C)CC.Cc1c[c-]c2c(c1)-c1cc(CC(C)(C)C)ccc1-c1cc(C(C)C)cc3ccnc-2c13.[Ir]
InChIInChI=1S/C30H30N.C11H20O2.Ir/c1-18(2)22-15-21-11-12-31-29-24-9-7-19(3)13-25(24)26-14-20(17-30(4,5)6)8-10-23(26)27(16-22)28(21)29;1-5-8(3)10(12)7-11(13)9(4)6-2;/h7-8,10-16,18H,17H2,1-6H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyIFCAKEGIYKTWAA-YAJOTRLJSA-N
XLogP11.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.07
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 162474403
CID 162474237
CID 162474237
CID 162474267
CID 162474267
CID 162474310
CID 162474310
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189
10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
CID 162474250
6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 153438250
CID 162474423
CID 162474423
CID 164748949
CID 164748949
CID 164748845
CID 164748845
CID 164748577
CID 164748577
CID 176606951
CID 176606951

Frequently Asked Questions

What is the IUPAC name of CID 162474308?
The IUPAC name of CID 162474308 (CID 162474308) is not available.
What is the SMILES notation for CID 162474308?
The canonical SMILES for CID 162474308 is CCC(C)C(=O)/C=C(\O)C(C)CC.Cc1c[c-]c2c(c1)-c1cc(CC(C)(C)C)ccc1-c1cc(C(C)C)cc3ccnc-2c13.[Ir].
What is the InChIKey of CID 162474308?
The InChIKey is IFCAKEGIYKTWAA-YAJOTRLJSA-N. The full InChI is InChI=1S/C30H30N.C11H20O2.Ir/c1-18(2)22-15-21-11-12-31-29-24-9-7-19(3)13-25(24)26-14-20(17-30(4,5)6)8-10-23(26)27(16-22)28(21)29;1-5-8(3)10(12)7-11(13)9(4)6-2;/h7-8,10-16,18H,17H2,1-6H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of CID 162474308?
CID 162474308 has a molecular weight of 781.07 g/mol, XLogP of 11.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474308 is sourced from PubChem (CID 162474308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).