CID 175523064

C40H63CuN8O16-9 — CID 175523064

IUPAC—
SMILESO=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Cu]
InChIInChI=1S/C32H55N8.8CHO2.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;8*2-1-3;/h9,17-40H,1-8,10-16H2;8*(H,2,3);/q9*-1;
InChIKeyHVVWVEJKSWRRJR-UHFFFAOYSA-N
MW975.53 g/mol
LogP-0.69
Rot. Bonds

About CID 175523064

CID 175523064 (PubChem CID 175523064) has the molecular formula C40H63CuN8O16-9 and a molecular weight of 975.53 g/mol.

Molecular Properties

Compound NameCID 175523064
PubChem CID175523064
Molecular FormulaC40H63CuN8O16-9
Molecular Weight975.53 g/mol
Exact Mass974.37
IUPAC Name—
SMILESO=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Cu]
InChIInChI=1S/C32H55N8.8CHO2.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;8*2-1-3;/h9,17-40H,1-8,10-16H2;8*(H,2,3);/q9*-1;
InChIKeyHVVWVEJKSWRRJR-UHFFFAOYSA-N
XLogP-0.69
TPSA394.64 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.53
LogP ≤ 5-0.69
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 175089961
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alumane;copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173156295
azane;copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173030124
tetrasodium;copper;hydride;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173084028

Frequently Asked Questions

What is the IUPAC name of CID 175523064?
The IUPAC name of CID 175523064 (CID 175523064) is not available.
What is the SMILES notation for CID 175523064?
The canonical SMILES for CID 175523064 is O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.O=[C-]O.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Cu].
What is the InChIKey of CID 175523064?
The InChIKey is HVVWVEJKSWRRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8.8CHO2.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;8*2-1-3;/h9,17-40H,1-8,10-16H2;8*(H,2,3);/q9*-1;.
What are the key properties of CID 175523064?
CID 175523064 has a molecular weight of 975.53 g/mol, XLogP of -0.69, 0 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175523064 is sourced from PubChem (CID 175523064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).