CID 173143316

C32H55ClN8Ti — CID 173143316

IUPAC—
SMILESCl[Ti+].[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12
InChIInChI=1S/C32H55N8.ClH.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;1H;/q-1;;+2/p-1
InChIKeyYLFJQMILSGOJKX-UHFFFAOYSA-M
MW635.17 g/mol
LogP3.11
Rot. Bonds

About CID 173143316

CID 173143316 (PubChem CID 173143316) has the molecular formula C32H55ClN8Ti and a molecular weight of 635.17 g/mol.

Molecular Properties

Compound NameCID 173143316
PubChem CID173143316
Molecular FormulaC32H55ClN8Ti
Molecular Weight635.17 g/mol
Exact Mass634.37
IUPAC Name—
SMILESCl[Ti+].[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12
InChIInChI=1S/C32H55N8.ClH.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;1H;/q-1;;+2/p-1
InChIKeyYLFJQMILSGOJKX-UHFFFAOYSA-M
XLogP3.11
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.17
LogP ≤ 53.11
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
CID 175523064
CID 173239497
CID 173239497
CID 175089961
CID 175089961
CID 175200030
CID 175200030
CID 174982205
CID 174982205
chlorogermane;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 173095698
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

Frequently Asked Questions

What is the IUPAC name of CID 173143316?
The IUPAC name of CID 173143316 (CID 173143316) is not available.
What is the SMILES notation for CID 173143316?
The canonical SMILES for CID 173143316 is Cl[Ti+].[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.
What is the InChIKey of CID 173143316?
The InChIKey is YLFJQMILSGOJKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H55N8.ClH.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;1H;/q-1;;+2/p-1.
What are the key properties of CID 173143316?
CID 173143316 has a molecular weight of 635.17 g/mol, XLogP of 3.11, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173143316 is sourced from PubChem (CID 173143316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).