CID 46867730

C25H33CuN2O — CID 46867730

IUPAC—
SMILESCC(C)(C)[O-].Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.[Cu+]
InChIInChI=1S/C21H24N2.C4H9O.Cu/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(2,3)5;/h7-12H,1-6H3;1-3H3;/q;-1;+1
InChIKeyMDFYVDYDQNAMQB-UHFFFAOYSA-N
MW441.10 g/mol
LogP5.47
Rot. Bonds2

About CID 46867730

CID 46867730 (PubChem CID 46867730) has the molecular formula C25H33CuN2O and a molecular weight of 441.10 g/mol.

Molecular Properties

Compound NameCID 46867730
PubChem CID46867730
Molecular FormulaC25H33CuN2O
Molecular Weight441.10 g/mol
Exact Mass440.19
IUPAC Name—
SMILESCC(C)(C)[O-].Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.[Cu+]
InChIInChI=1S/C21H24N2.C4H9O.Cu/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(2,3)5;/h7-12H,1-6H3;1-3H3;/q;-1;+1
InChIKeyMDFYVDYDQNAMQB-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.10
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 46867730?
The IUPAC name of CID 46867730 (CID 46867730) is not available.
What is the SMILES notation for CID 46867730?
The canonical SMILES for CID 46867730 is CC(C)(C)[O-].Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.[Cu+].
What is the InChIKey of CID 46867730?
The InChIKey is MDFYVDYDQNAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2.C4H9O.Cu/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(2,3)5;/h7-12H,1-6H3;1-3H3;/q;-1;+1.
What are the key properties of CID 46867730?
CID 46867730 has a molecular weight of 441.10 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46867730 is sourced from PubChem (CID 46867730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).