CID 176585647

C42H52IrNO2- — CID 176585647

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)C1(C)CCCC1(C)c1c-3nc2ccccc2c1C.[Ir]
InChIInChI=1S/C29H28N.C13H24O2.Ir/c1-17-11-12-20-16-23-25(19(3)22(20)15-17)28(4)13-8-14-29(28,5)26-18(2)21-9-6-7-10-24(21)30-27(23)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-12,15H,8,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQRSSWKHIBBKTGZ-DZTQYQPZSA-N
MW795.10 g/mol
LogP11.36
Rot. Bonds7

About CID 176585647

CID 176585647 (PubChem CID 176585647) has the molecular formula C42H52IrNO2- and a molecular weight of 795.10 g/mol.

Molecular Properties

Compound NameCID 176585647
PubChem CID176585647
Molecular FormulaC42H52IrNO2-
Molecular Weight795.10 g/mol
Exact Mass795.36
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)C1(C)CCCC1(C)c1c-3nc2ccccc2c1C.[Ir]
InChIInChI=1S/C29H28N.C13H24O2.Ir/c1-17-11-12-20-16-23-25(19(3)22(20)15-17)28(4)13-8-14-29(28,5)26-18(2)21-9-6-7-10-24(21)30-27(23)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-12,15H,8,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQRSSWKHIBBKTGZ-DZTQYQPZSA-N
XLogP11.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.10
LogP ≤ 511.36
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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane
CID 176585723
CID 176812452
CID 176812452
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;iridium;2-methyl-4-(1-propan-2-yl-4H-isoquinolin-4-id-3-yl)furo[3,2-c]quinoline
CID 166570354
CID 164749089
CID 164749089
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-ide;iridium
CID 176585562
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
CID 172520325
CID 172520325
CID 176812392
CID 176812392
(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
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
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

Frequently Asked Questions

What is the IUPAC name of CID 176585647?
The IUPAC name of CID 176585647 (CID 176585647) is not available.
What is the SMILES notation for CID 176585647?
The canonical SMILES for CID 176585647 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)C1(C)CCCC1(C)c1c-3nc2ccccc2c1C.[Ir].
What is the InChIKey of CID 176585647?
The InChIKey is QRSSWKHIBBKTGZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H28N.C13H24O2.Ir/c1-17-11-12-20-16-23-25(19(3)22(20)15-17)28(4)13-8-14-29(28,5)26-18(2)21-9-6-7-10-24(21)30-27(23)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-12,15H,8,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176585647?
CID 176585647 has a molecular weight of 795.10 g/mol, XLogP of 11.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176585647 is sourced from PubChem (CID 176585647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).