CID 174455858

C36H64LuN8-2 — CID 174455858

IUPAC—
SMILES[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[CH2-]C(C)C.[Lu]
InChIInChI=1S/C32H55N8.C4H9.Lu/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;1-4(2)3;/h9,17-40H,1-8,10-16H2;4H,1H2,2-3H3;/q2*-1;
InChIKeyBZIIEXOQNYBZQB-UHFFFAOYSA-N
MW783.93 g/mol
LogP3.90
Rot. Bonds

About CID 174455858

CID 174455858 (PubChem CID 174455858) has the molecular formula C36H64LuN8-2 and a molecular weight of 783.93 g/mol.

Molecular Properties

Compound NameCID 174455858
PubChem CID174455858
Molecular FormulaC36H64LuN8-2
Molecular Weight783.93 g/mol
Exact Mass783.47
IUPAC Name—
SMILES[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[CH2-]C(C)C.[Lu]
InChIInChI=1S/C32H55N8.C4H9.Lu/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;1-4(2)3;/h9,17-40H,1-8,10-16H2;4H,1H2,2-3H3;/q2*-1;
InChIKeyBZIIEXOQNYBZQB-UHFFFAOYSA-N
XLogP3.90
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.93
LogP ≤ 53.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 174982205
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;ytterbium
CID 173214705
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;yttrium
CID 173092154
methylsulfinylmethane;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
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Frequently Asked Questions

What is the IUPAC name of CID 174455858?
The IUPAC name of CID 174455858 (CID 174455858) is not available.
What is the SMILES notation for CID 174455858?
The canonical SMILES for CID 174455858 is [CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[CH2-]C(C)C.[Lu].
What is the InChIKey of CID 174455858?
The InChIKey is BZIIEXOQNYBZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8.C4H9.Lu/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;1-4(2)3;/h9,17-40H,1-8,10-16H2;4H,1H2,2-3H3;/q2*-1;.
What are the key properties of CID 174455858?
CID 174455858 has a molecular weight of 783.93 g/mol, XLogP of 3.90, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174455858 is sourced from PubChem (CID 174455858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).