CID 168733230

C48H60IrNO3- — CID 168733230

IUPAC—
SMILESCC(C)(C)Cc1c2c([c-]c3ccccc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)O2.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C33H32NO.C15H28O2.Ir/c1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyDVRSWSSFBMKYAU-SWPBDETKSA-N
MW891.23 g/mol
LogP13.94
Rot. Bonds9

About CID 168733230

CID 168733230 (PubChem CID 168733230) has the molecular formula C48H60IrNO3- and a molecular weight of 891.23 g/mol.

Molecular Properties

Compound NameCID 168733230
PubChem CID168733230
Molecular FormulaC48H60IrNO3-
Molecular Weight891.23 g/mol
Exact Mass891.42
IUPAC Name—
SMILESCC(C)(C)Cc1c2c([c-]c3ccccc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)O2.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C33H32NO.C15H28O2.Ir/c1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyDVRSWSSFBMKYAU-SWPBDETKSA-N
XLogP13.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.23
LogP ≤ 513.94
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 170659163
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CID 168732842
CID 170658526
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CID 170659204
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CID 170658986
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CID 176607028

Frequently Asked Questions

What is the IUPAC name of CID 168733230?
The IUPAC name of CID 168733230 (CID 168733230) is not available.
What is the SMILES notation for CID 168733230?
The canonical SMILES for CID 168733230 is CC(C)(C)Cc1c2c([c-]c3ccccc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)O2.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of CID 168733230?
The InChIKey is DVRSWSSFBMKYAU-SWPBDETKSA-N. The full InChI is InChI=1S/C33H32NO.C15H28O2.Ir/c1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 168733230?
CID 168733230 has a molecular weight of 891.23 g/mol, XLogP of 13.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168733230 is sourced from PubChem (CID 168733230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).