CID 11570107

C27H34N2O3Rh — CID 11570107

IUPAC—
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.[C-]#[O+].[Rh]
InChIInChI=1S/C21H26N2.C5H8O2.CO.Rh/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4(6)3-5(2)7;1-2;/h9-12H,7-8H2,1-6H3;3,6H,1-2H3;;/b;4-3-;;
InChIKeyBNHAGANXUQHWOZ-MECAPONASA-N
MW537.49 g/mol
LogP5.86
Rot. Bonds3

About CID 11570107

CID 11570107 (PubChem CID 11570107) has the molecular formula C27H34N2O3Rh and a molecular weight of 537.49 g/mol.

Molecular Properties

Compound NameCID 11570107
PubChem CID11570107
Molecular FormulaC27H34N2O3Rh
Molecular Weight537.49 g/mol
Exact Mass537.16
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.[C-]#[O+].[Rh]
InChIInChI=1S/C21H26N2.C5H8O2.CO.Rh/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4(6)3-5(2)7;1-2;/h9-12H,7-8H2,1-6H3;3,6H,1-2H3;;/b;4-3-;;
InChIKeyBNHAGANXUQHWOZ-MECAPONASA-N
XLogP5.86
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 55.86
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11570107?
The IUPAC name of CID 11570107 (CID 11570107) is not available.
What is the SMILES notation for CID 11570107?
The canonical SMILES for CID 11570107 is CC(=O)/C=C(/C)O.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.[C-]#[O+].[Rh].
What is the InChIKey of CID 11570107?
The InChIKey is BNHAGANXUQHWOZ-MECAPONASA-N. The full InChI is InChI=1S/C21H26N2.C5H8O2.CO.Rh/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4(6)3-5(2)7;1-2;/h9-12H,7-8H2,1-6H3;3,6H,1-2H3;;/b;4-3-;;.
What are the key properties of CID 11570107?
CID 11570107 has a molecular weight of 537.49 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11570107 is sourced from PubChem (CID 11570107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).