CID 173239497

C36H65N8O2Ti- — CID 173239497

IUPAC—
SMILESCC(O)C(C)O.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Ti]
InChIInChI=1S/C32H55N8.C4H10O2.Ti/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;1-3(5)4(2)6;/h9,17-40H,1-8,10-16H2;3-6H,1-2H3;/q-1;;
InChIKeyHVOUPDZFNFXFDO-UHFFFAOYSA-N
MW689.84 g/mol
LogP2.17
Rot. Bonds1

About CID 173239497

CID 173239497 (PubChem CID 173239497) has the molecular formula C36H65N8O2Ti- and a molecular weight of 689.84 g/mol.

Molecular Properties

Compound NameCID 173239497
PubChem CID173239497
Molecular FormulaC36H65N8O2Ti-
Molecular Weight689.84 g/mol
Exact Mass689.47
IUPAC Name—
SMILESCC(O)C(C)O.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Ti]
InChIInChI=1S/C32H55N8.C4H10O2.Ti/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;1-3(5)4(2)6;/h9,17-40H,1-8,10-16H2;3-6H,1-2H3;/q-1;;
InChIKeyHVOUPDZFNFXFDO-UHFFFAOYSA-N
XLogP2.17
TPSA136.70 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 52.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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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
CID 173441282

Frequently Asked Questions

What is the IUPAC name of CID 173239497?
The IUPAC name of CID 173239497 (CID 173239497) is not available.
What is the SMILES notation for CID 173239497?
The canonical SMILES for CID 173239497 is CC(O)C(C)O.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Ti].
What is the InChIKey of CID 173239497?
The InChIKey is HVOUPDZFNFXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8.C4H10O2.Ti/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;1-3(5)4(2)6;/h9,17-40H,1-8,10-16H2;3-6H,1-2H3;/q-1;;.
What are the key properties of CID 173239497?
CID 173239497 has a molecular weight of 689.84 g/mol, XLogP of 2.17, 1 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173239497 is sourced from PubChem (CID 173239497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).