CID 175210680

C40H79N8Ni-9 — CID 175210680

IUPAC—
SMILES[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ni]
InChIInChI=1S/C32H55N8.8CH3.Ni/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;;;;;;;;;/h9,17-40H,1-8,10-16H2;8*1H3;/q9*-1;
InChIKeyQDNRLTGUPMWZND-UHFFFAOYSA-N
MW730.82 g/mol
LogP6.02
Rot. Bonds

About CID 175210680

CID 175210680 (PubChem CID 175210680) has the molecular formula C40H79N8Ni-9 and a molecular weight of 730.82 g/mol.

Molecular Properties

Compound NameCID 175210680
PubChem CID175210680
Molecular FormulaC40H79N8Ni-9
Molecular Weight730.82 g/mol
Exact Mass729.58
IUPAC Name—
SMILES[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ni]
InChIInChI=1S/C32H55N8.8CH3.Ni/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;;;;;;;;;/h9,17-40H,1-8,10-16H2;8*1H3;/q9*-1;
InChIKeyQDNRLTGUPMWZND-UHFFFAOYSA-N
XLogP6.02
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 56.02
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

CID 173143316
CID 173143316
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CID 174455858
CID 174455858
CID 175523064
CID 175523064
CID 173239497
CID 173239497
CID 175089961
CID 175089961
CID 174982205
CID 174982205
copper;azanide;carbanide;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 173397930
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
CID 175200030
CID 175200030

Frequently Asked Questions

What is the IUPAC name of CID 175210680?
The IUPAC name of CID 175210680 (CID 175210680) is not available.
What is the SMILES notation for CID 175210680?
The canonical SMILES for CID 175210680 is [CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ni].
What is the InChIKey of CID 175210680?
The InChIKey is QDNRLTGUPMWZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8.8CH3.Ni/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;;;;;;;;;/h9,17-40H,1-8,10-16H2;8*1H3;/q9*-1;.
What are the key properties of CID 175210680?
CID 175210680 has a molecular weight of 730.82 g/mol, XLogP of 6.02, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175210680 is sourced from PubChem (CID 175210680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).