CID 170658904

C49H62IrNO3- — CID 170658904

IUPAC—
SMILESCC(C)(C)CCc1cccc2c1cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2O1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C34H34NO.C15H28O2.Ir/c1-33(2,3)16-14-21-11-9-13-24-25-15-17-35-31-27-18-22-10-7-8-12-23(22)28(20-34(4,5)6)32(27)36-29(30(25)31)19-26(21)24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-13,15,17,19H,14,16,20H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyBOLGCUFXBAOQOU-SWPBDETKSA-N
MW905.26 g/mol
LogP14.33
Rot. Bonds10

About CID 170658904

CID 170658904 (PubChem CID 170658904) has the molecular formula C49H62IrNO3- and a molecular weight of 905.26 g/mol.

Molecular Properties

Compound NameCID 170658904
PubChem CID170658904
Molecular FormulaC49H62IrNO3-
Molecular Weight905.26 g/mol
Exact Mass905.44
IUPAC Name—
SMILESCC(C)(C)CCc1cccc2c1cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2O1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C34H34NO.C15H28O2.Ir/c1-33(2,3)16-14-21-11-9-13-24-25-15-17-35-31-27-18-22-10-7-8-12-23(22)28(20-34(4,5)6)32(27)36-29(30(25)31)19-26(21)24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-13,15,17,19H,14,16,20H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyBOLGCUFXBAOQOU-SWPBDETKSA-N
XLogP14.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.26
LogP ≤ 514.33
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

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CID 172545523
CID 170658869
CID 170658869
CID 170659163
CID 170659163
CID 168732842
CID 168732842
CID 170658526
CID 170658526
CID 176851450
CID 176851450
CID 170659204
CID 170659204
CID 170658853
CID 170658853
CID 170658986
CID 170658986
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CID 176607028

Frequently Asked Questions

What is the IUPAC name of CID 170658904?
The IUPAC name of CID 170658904 (CID 170658904) is not available.
What is the SMILES notation for CID 170658904?
The canonical SMILES for CID 170658904 is CC(C)(C)CCc1cccc2c1cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2O1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of CID 170658904?
The InChIKey is BOLGCUFXBAOQOU-SWPBDETKSA-N. The full InChI is InChI=1S/C34H34NO.C15H28O2.Ir/c1-33(2,3)16-14-21-11-9-13-24-25-15-17-35-31-27-18-22-10-7-8-12-23(22)28(20-34(4,5)6)32(27)36-29(30(25)31)19-26(21)24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-13,15,17,19H,14,16,20H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 170658904?
CID 170658904 has a molecular weight of 905.26 g/mol, XLogP of 14.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170658904 is sourced from PubChem (CID 170658904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).