CID 167365938

C42H54IrNO2S- — CID 167365938

IUPAC—
SMILESCCC(CC)/C(O)=C/C(=O)C(CC)(CC)CC.[2H]c1cc2cc(C(C)C)cc3c2c(n1)-c1[c-]c2ccccc2c(CC(C)(C)C)c1S3.[Ir]
InChIInChI=1S/C27H26NS.C15H28O2.Ir/c1-16(2)19-12-18-10-11-28-25-21-13-17-8-6-7-9-20(17)22(15-27(3,4)5)26(21)29-23(14-19)24(18)25;1-6-12(7-2)13(16)11-14(17)15(8-3,9-4)10-5;/h6-12,14,16H,15H2,1-5H3;11-12,16H,6-10H2,1-5H3;/q-1;;/b;13-11-;/i11D;;
InChIKeyJAJMVUYSZWJIHP-XIHKGBMYSA-N
MW830.19 g/mol
LogP12.68
Rot. Bonds10

About CID 167365938

CID 167365938 (PubChem CID 167365938) has the molecular formula C42H54IrNO2S- and a molecular weight of 830.19 g/mol.

Molecular Properties

Compound NameCID 167365938
PubChem CID167365938
Molecular FormulaC42H54IrNO2S-
Molecular Weight830.19 g/mol
Exact Mass830.36
IUPAC Name—
SMILESCCC(CC)/C(O)=C/C(=O)C(CC)(CC)CC.[2H]c1cc2cc(C(C)C)cc3c2c(n1)-c1[c-]c2ccccc2c(CC(C)(C)C)c1S3.[Ir]
InChIInChI=1S/C27H26NS.C15H28O2.Ir/c1-16(2)19-12-18-10-11-28-25-21-13-17-8-6-7-9-20(17)22(15-27(3,4)5)26(21)29-23(14-19)24(18)25;1-6-12(7-2)13(16)11-14(17)15(8-3,9-4)10-5;/h6-12,14,16H,15H2,1-5H3;11-12,16H,6-10H2,1-5H3;/q-1;;/b;13-11-;/i11D;;
InChIKeyJAJMVUYSZWJIHP-XIHKGBMYSA-N
XLogP12.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.19
LogP ≤ 512.68
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'}

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Related Compounds

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CID 170658853
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CID 170658869
CID 176607128
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CID 172520325
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CID 170658729
CID 170658729
(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
CID 170658986
CID 170658986
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

Frequently Asked Questions

What is the IUPAC name of CID 167365938?
The IUPAC name of CID 167365938 (CID 167365938) is not available.
What is the SMILES notation for CID 167365938?
The canonical SMILES for CID 167365938 is CCC(CC)/C(O)=C/C(=O)C(CC)(CC)CC.[2H]c1cc2cc(C(C)C)cc3c2c(n1)-c1[c-]c2ccccc2c(CC(C)(C)C)c1S3.[Ir].
What is the InChIKey of CID 167365938?
The InChIKey is JAJMVUYSZWJIHP-XIHKGBMYSA-N. The full InChI is InChI=1S/C27H26NS.C15H28O2.Ir/c1-16(2)19-12-18-10-11-28-25-21-13-17-8-6-7-9-20(17)22(15-27(3,4)5)26(21)29-23(14-19)24(18)25;1-6-12(7-2)13(16)11-14(17)15(8-3,9-4)10-5;/h6-12,14,16H,15H2,1-5H3;11-12,16H,6-10H2,1-5H3;/q-1;;/b;13-11-;/i11D;;.
What are the key properties of CID 167365938?
CID 167365938 has a molecular weight of 830.19 g/mol, XLogP of 12.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167365938 is sourced from PubChem (CID 167365938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).