CID 170659204

C46H56IrNO2S- — CID 170659204

IUPAC—
SMILESCC(C)Cc1c2c([c-]c3ccccc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)S2.CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C32H30NS.C14H26O2.Ir/c1-19(2)15-26-22-11-7-6-9-20(22)16-27-30-29-24(13-14-33-30)23-12-8-10-21(18-32(3,4)5)25(23)17-28(29)34-31(26)27;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h6-14,17,19H,15,18H2,1-5H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;
InChIKeyXLSVTWYMMBLMIC-BEGQHWPVSA-N
MW879.24 g/mol
LogP13.52
Rot. Bonds10

About CID 170659204

CID 170659204 (PubChem CID 170659204) has the molecular formula C46H56IrNO2S- and a molecular weight of 879.24 g/mol.

Molecular Properties

Compound NameCID 170659204
PubChem CID170659204
Molecular FormulaC46H56IrNO2S-
Molecular Weight879.24 g/mol
Exact Mass879.37
IUPAC Name—
SMILESCC(C)Cc1c2c([c-]c3ccccc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)S2.CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C32H30NS.C14H26O2.Ir/c1-19(2)15-26-22-11-7-6-9-20(22)16-27-30-29-24(13-14-33-30)23-12-8-10-21(18-32(3,4)5)25(23)17-28(29)34-31(26)27;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h6-14,17,19H,15,18H2,1-5H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;
InChIKeyXLSVTWYMMBLMIC-BEGQHWPVSA-N
XLogP13.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.24
LogP ≤ 513.52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 170659163
CID 170659163
CID 168732842
CID 168732842
CID 170658526
CID 170658526
CID 170658869
CID 170658869
CID 168733230
CID 168733230
CID 170658853
CID 170658853
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;iridium
CID 172545433
CID 170658904
CID 170658904
CID 170658484
CID 170658484
CID 176881036
CID 176881036
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium
CID 170932078

Frequently Asked Questions

What is the IUPAC name of CID 170659204?
The IUPAC name of CID 170659204 (CID 170659204) is not available.
What is the SMILES notation for CID 170659204?
The canonical SMILES for CID 170659204 is CC(C)Cc1c2c([c-]c3ccccc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)S2.CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of CID 170659204?
The InChIKey is XLSVTWYMMBLMIC-BEGQHWPVSA-N. The full InChI is InChI=1S/C32H30NS.C14H26O2.Ir/c1-19(2)15-26-22-11-7-6-9-20(22)16-27-30-29-24(13-14-33-30)23-12-8-10-21(18-32(3,4)5)25(23)17-28(29)34-31(26)27;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h6-14,17,19H,15,18H2,1-5H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;.
What are the key properties of CID 170659204?
CID 170659204 has a molecular weight of 879.24 g/mol, XLogP of 13.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170659204 is sourced from PubChem (CID 170659204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).