CID 172520325

C40H46IrNO2S2- — CID 172520325

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nc3ccccc3c3sc(CC(C)(C)C)c(c13)S2.[Ir]
InChIInChI=1S/C27H22NS2.C13H24O2.Ir/c1-15-17-10-6-5-9-16(17)13-19-23-22-25(18-11-7-8-12-20(18)28-23)29-21(14-27(2,3)4)26(22)30-24(15)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12H,14H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNSYBQLJCOHXHFT-DZTQYQPZSA-N
MW829.16 g/mol
LogP12.30
Rot. Bonds8

About CID 172520325

CID 172520325 (PubChem CID 172520325) has the molecular formula C40H46IrNO2S2- and a molecular weight of 829.16 g/mol.

Molecular Properties

Compound NameCID 172520325
PubChem CID172520325
Molecular FormulaC40H46IrNO2S2-
Molecular Weight829.16 g/mol
Exact Mass829.26
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nc3ccccc3c3sc(CC(C)(C)C)c(c13)S2.[Ir]
InChIInChI=1S/C27H22NS2.C13H24O2.Ir/c1-15-17-10-6-5-9-16(17)13-19-23-22-25(18-11-7-8-12-20(18)28-23)29-21(14-27(2,3)4)26(22)30-24(15)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12H,14H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNSYBQLJCOHXHFT-DZTQYQPZSA-N
XLogP12.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.16
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 167354957
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole
CID 176584116
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354968
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[3,2-c][1,5]naphthyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570264
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-deuterio-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164932033
CID 176607128
CID 176607128
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629497
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium
CID 176584008

Frequently Asked Questions

What is the IUPAC name of CID 172520325?
The IUPAC name of CID 172520325 (CID 172520325) is not available.
What is the SMILES notation for CID 172520325?
The canonical SMILES for CID 172520325 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nc3ccccc3c3sc(CC(C)(C)C)c(c13)S2.[Ir].
What is the InChIKey of CID 172520325?
The InChIKey is NSYBQLJCOHXHFT-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H22NS2.C13H24O2.Ir/c1-15-17-10-6-5-9-16(17)13-19-23-22-25(18-11-7-8-12-20(18)28-23)29-21(14-27(2,3)4)26(22)30-24(15)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12H,14H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 172520325?
CID 172520325 has a molecular weight of 829.16 g/mol, XLogP of 12.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172520325 is sourced from PubChem (CID 172520325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).