CID 177109378

C37H43IrN2O2SSi- — CID 177109378

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2c([Si](C)(C)C)cc3ncnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir]
InChIInChI=1S/C24H19N2SSi.C13H24O2.Ir/c1-13-20-16-9-14-7-5-6-8-15(14)10-17(16)23-21-18(25-12-26-23)11-19(28(2,3)4)24(27-13)22(20)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-9,11-12H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKHNLRIDLTUHJDO-DZTQYQPZSA-N
MW800.13 g/mol
LogP10.26
Rot. Bonds8

About CID 177109378

CID 177109378 (PubChem CID 177109378) has the molecular formula C37H43IrN2O2SSi- and a molecular weight of 800.13 g/mol.

Molecular Properties

Compound NameCID 177109378
PubChem CID177109378
Molecular FormulaC37H43IrN2O2SSi-
Molecular Weight800.13 g/mol
Exact Mass800.24
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2c([Si](C)(C)C)cc3ncnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir]
InChIInChI=1S/C24H19N2SSi.C13H24O2.Ir/c1-13-20-16-9-14-7-5-6-8-15(14)10-17(16)23-21-18(25-12-26-23)11-19(28(2,3)4)24(27-13)22(20)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-9,11-12H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKHNLRIDLTUHJDO-DZTQYQPZSA-N
XLogP10.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.13
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 177109323
CID 177109323
CID 177109304
CID 177109304
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
CID 176855309
CID 177119934
CID 177119934
CID 177109288
CID 177109288
dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855413
CID 177286223
CID 177286223
CID 177109335
CID 177109335
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[6-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]silane
CID 177122616
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[4-(2,2-dimethylpropyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932109
CID 177120098
CID 177120098
CID 153466607
CID 153466607

Frequently Asked Questions

What is the IUPAC name of CID 177109378?
The IUPAC name of CID 177109378 (CID 177109378) is not available.
What is the SMILES notation for CID 177109378?
The canonical SMILES for CID 177109378 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2c([Si](C)(C)C)cc3ncnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir].
What is the InChIKey of CID 177109378?
The InChIKey is KHNLRIDLTUHJDO-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H19N2SSi.C13H24O2.Ir/c1-13-20-16-9-14-7-5-6-8-15(14)10-17(16)23-21-18(25-12-26-23)11-19(28(2,3)4)24(27-13)22(20)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-9,11-12H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177109378?
CID 177109378 has a molecular weight of 800.13 g/mol, XLogP of 10.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109378 is sourced from PubChem (CID 177109378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).