CID 162474403

C39H46IrNO2- — CID 162474403

IUPAC—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1c[c-]c2c(c1)-c1cc(CC(C)(C)C)ccc1-c1cc(C)cc3ccnc-2c13.[Ir]
InChIInChI=1S/C28H26N.C11H20O2.Ir/c1-17-6-8-22-23(13-17)24-15-19(16-28(3,4)5)7-9-21(24)25-14-18(2)12-20-10-11-29-27(22)26(20)25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h6-7,9-15H,16H2,1-5H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyAYGCPZUOMYMAFL-YAJOTRLJSA-N
MW753.02 g/mol
LogP10.64
Rot. Bonds6

About CID 162474403

CID 162474403 (PubChem CID 162474403) has the molecular formula C39H46IrNO2- and a molecular weight of 753.02 g/mol.

Molecular Properties

Compound NameCID 162474403
PubChem CID162474403
Molecular FormulaC39H46IrNO2-
Molecular Weight753.02 g/mol
Exact Mass753.32
IUPAC Name—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1c[c-]c2c(c1)-c1cc(CC(C)(C)C)ccc1-c1cc(C)cc3ccnc-2c13.[Ir]
InChIInChI=1S/C28H26N.C11H20O2.Ir/c1-17-6-8-22-23(13-17)24-15-19(16-28(3,4)5)7-9-21(24)25-14-18(2)12-20-10-11-29-27(22)26(20)25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h6-7,9-15H,16H2,1-5H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyAYGCPZUOMYMAFL-YAJOTRLJSA-N
XLogP10.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.02
LogP ≤ 510.64
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

CID 162474237
CID 162474237
CID 162474308
CID 162474308
CID 162474267
CID 162474267
CID 162474310
CID 162474310
CID 162474423
CID 162474423
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
CID 162474253
CID 162474253
CID 162485878
CID 162485878
CID 162474247
CID 162474247
CID 163982787
CID 163982787
CID 164748845
CID 164748845
10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 170658969

Frequently Asked Questions

What is the IUPAC name of CID 162474403?
The IUPAC name of CID 162474403 (CID 162474403) is not available.
What is the SMILES notation for CID 162474403?
The canonical SMILES for CID 162474403 is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1c[c-]c2c(c1)-c1cc(CC(C)(C)C)ccc1-c1cc(C)cc3ccnc-2c13.[Ir].
What is the InChIKey of CID 162474403?
The InChIKey is AYGCPZUOMYMAFL-YAJOTRLJSA-N. The full InChI is InChI=1S/C28H26N.C11H20O2.Ir/c1-17-6-8-22-23(13-17)24-15-19(16-28(3,4)5)7-9-21(24)25-14-18(2)12-20-10-11-29-27(22)26(20)25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h6-7,9-15H,16H2,1-5H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of CID 162474403?
CID 162474403 has a molecular weight of 753.02 g/mol, XLogP of 10.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474403 is sourced from PubChem (CID 162474403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).