CID 170658986

C82H94IrN2O4-2 — CID 170658986

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Oc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(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;1-6-12(7-2)13(16)11-14(17)15(8-3,9-4)10-5;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11-12,17H,6-10H2,1-5H3;/q2*-1;;/b;;14-11-;/i13D,14D;15D;;
InChIKeyMLJBYDVTPRYPRH-PDPMEDIYSA-N
MW1366.90 g/mol
LogP23.54
Rot. Bonds12

About CID 170658986

CID 170658986 (PubChem CID 170658986) has the molecular formula C82H94IrN2O4-2 and a molecular weight of 1366.90 g/mol.

Molecular Properties

Compound NameCID 170658986
PubChem CID170658986
Molecular FormulaC82H94IrN2O4-2
Molecular Weight1366.90 g/mol
Exact Mass1366.70
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Oc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(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;1-6-12(7-2)13(16)11-14(17)15(8-3,9-4)10-5;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11-12,17H,6-10H2,1-5H3;/q2*-1;;/b;;14-11-;/i13D,14D;15D;;
InChIKeyMLJBYDVTPRYPRH-PDPMEDIYSA-N
XLogP23.54
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.90
LogP ≤ 523.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 170658904
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Frequently Asked Questions

What is the IUPAC name of CID 170658986?
The IUPAC name of CID 170658986 (CID 170658986) is not available.
What is the SMILES notation for CID 170658986?
The canonical SMILES for CID 170658986 is CCC(CC)C(=O)/C=C(\O)C(CC)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Oc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[Ir].
What is the InChIKey of CID 170658986?
The InChIKey is MLJBYDVTPRYPRH-PDPMEDIYSA-N. The full InChI is InChI=1S/C34H34NO.C33H32NO.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(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;1-6-12(7-2)13(16)11-14(17)15(8-3,9-4)10-5;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11-12,17H,6-10H2,1-5H3;/q2*-1;;/b;;14-11-;/i13D,14D;15D;;.
What are the key properties of CID 170658986?
CID 170658986 has a molecular weight of 1366.90 g/mol, XLogP of 23.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170658986 is sourced from PubChem (CID 170658986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).