CID 173385512

C32H55F4N8Ti- — CID 173385512

IUPAC—
SMILESF[Ti](F)(F)F.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12
InChIInChI=1S/C32H55N8.4FH.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;;;;;/h9,17-40H,1-8,10-16H2;4*1H;/q-1;;;;;+4/p-4
InChIKeyWVROTUADSIQXRV-UHFFFAOYSA-J
MW675.71 g/mol
LogP4.10
Rot. Bonds

About CID 173385512

CID 173385512 (PubChem CID 173385512) has the molecular formula C32H55F4N8Ti- and a molecular weight of 675.71 g/mol.

Molecular Properties

Compound NameCID 173385512
PubChem CID173385512
Molecular FormulaC32H55F4N8Ti-
Molecular Weight675.71 g/mol
Exact Mass675.40
IUPAC Name—
SMILESF[Ti](F)(F)F.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12
InChIInChI=1S/C32H55N8.4FH.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;;;;;/h9,17-40H,1-8,10-16H2;4*1H;/q-1;;;;;+4/p-4
InChIKeyWVROTUADSIQXRV-UHFFFAOYSA-J
XLogP4.10
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.71
LogP ≤ 54.10
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 175523064
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CID 173239497
CID 173239497
CID 175089961
CID 175089961
CID 174982205
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
CID 175200030
CID 175200030
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

Frequently Asked Questions

What is the IUPAC name of CID 173385512?
The IUPAC name of CID 173385512 (CID 173385512) is not available.
What is the SMILES notation for CID 173385512?
The canonical SMILES for CID 173385512 is F[Ti](F)(F)F.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.
What is the InChIKey of CID 173385512?
The InChIKey is WVROTUADSIQXRV-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H55N8.4FH.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;;;;;/h9,17-40H,1-8,10-16H2;4*1H;/q-1;;;;;+4/p-4.
What are the key properties of CID 173385512?
CID 173385512 has a molecular weight of 675.71 g/mol, XLogP of 4.10, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173385512 is sourced from PubChem (CID 173385512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).