CID 58621543

C48H47F5N5O4Re- — CID 58621543

IUPAC—
SMILESFc1c2[c-]c(c(F)c1C(F)(F)F)-c1ncccc1OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCOc1cccnc1-2.[Re]
InChIInChI=1S/C48H47F5N5O4.Re/c49-44-35-30-36(45(50)43(44)48(51,52)53)47-42(19-15-25-55-47)62-29-12-8-4-2-6-10-27-60-34-21-23-38(57-32-34)40-17-13-16-39(58-40)37-22-20-33(31-56-37)59-26-9-5-1-3-7-11-28-61-41-18-14-24-54-46(35)41;/h13-25,31-32H,1-12,26-29H2;/q-1;
InChIKeyJZRKDYYFKPPVBA-UHFFFAOYSA-N
MW1039.13 g/mol
LogP12.33
Rot. Bonds

About CID 58621543

CID 58621543 (PubChem CID 58621543) has the molecular formula C48H47F5N5O4Re- and a molecular weight of 1039.13 g/mol.

Molecular Properties

Compound NameCID 58621543
PubChem CID58621543
Molecular FormulaC48H47F5N5O4Re-
Molecular Weight1039.13 g/mol
Exact Mass1039.31
IUPAC Name—
SMILESFc1c2[c-]c(c(F)c1C(F)(F)F)-c1ncccc1OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCOc1cccnc1-2.[Re]
InChIInChI=1S/C48H47F5N5O4.Re/c49-44-35-30-36(45(50)43(44)48(51,52)53)47-42(19-15-25-55-47)62-29-12-8-4-2-6-10-27-60-34-21-23-38(57-32-34)40-17-13-16-39(58-40)37-22-20-33(31-56-37)59-26-9-5-1-3-7-11-28-61-41-18-14-24-54-46(35)41;/h13-25,31-32H,1-12,26-29H2;/q-1;
InChIKeyJZRKDYYFKPPVBA-UHFFFAOYSA-N
XLogP12.33
TPSA101.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.13
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
CID 140687552
CID 161469992
CID 161469992
CID 161731243
CID 161731243
CID 161891531
CID 161891531
5-tert-butyl-2,3-dimethylpyridine;4-tert-butyl-3,7-dimethyl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridine;3-tert-butyl-4-methoxy-5-methylpyridine;4-tert-butyl-7-methyl-3,3-bis(trifluoromethyl)-2H-furo[2,3-c]pyridine;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-3,3,7-trimethyl-2H-furo[2,3-c]pyridine
CID 164953949
LZn,HHT-tris{(R)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-phenylethyl)methanimine}dizinc(II) tetrakis(perchlorate)
CID 75731915
DFe,HHT-tris{(R)-N-(2-([2,2'-bipyridin]-5-ylmethoxy)-1-phenylethyl)-1-(3-benzyloxypyridin-6-yl)methanimine}diiron(II) tetrachloride
CID 75731919
LZn,HHT-tris{(R)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-[4-methoxyphenyl]ethyl)methanimine}dizinc(II) tetrakis(perchlorate)
CID 75731936
LFe,HHT-tris{(S)-N-(2-([2,2'-bipyridin]-5-ylmethoxy)-1-phenylethyl)-1-(3-benzyloxypyridin-6-yl)methanimine}diiron(II) tetrachloride
CID 75731938
DFe,HHT-tris{(S)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-phenylethyl)methanimine}diiron(II) tetrachloride
CID 75731941
DZn,HHT-tris{(R)-N-(2-([2,2'-bipyridin]-5-ylmethoxy)-1-phenylethyl)-1-(3-benzyloxypyridin-6-yl)methanimine}dizinc(II) tetrakis(perchlorate)
CID 75731944
DFe,HHT-tris{(S)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-[4-methoxyphenyl]ethyl)methanimine}diiron(II) tetrachloride
CID 75731949

Frequently Asked Questions

What is the IUPAC name of CID 58621543?
The IUPAC name of CID 58621543 (CID 58621543) is not available.
What is the SMILES notation for CID 58621543?
The canonical SMILES for CID 58621543 is Fc1c2[c-]c(c(F)c1C(F)(F)F)-c1ncccc1OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCOc1cccnc1-2.[Re].
What is the InChIKey of CID 58621543?
The InChIKey is JZRKDYYFKPPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47F5N5O4.Re/c49-44-35-30-36(45(50)43(44)48(51,52)53)47-42(19-15-25-55-47)62-29-12-8-4-2-6-10-27-60-34-21-23-38(57-32-34)40-17-13-16-39(58-40)37-22-20-33(31-56-37)59-26-9-5-1-3-7-11-28-61-41-18-14-24-54-46(35)41;/h13-25,31-32H,1-12,26-29H2;/q-1;.
What are the key properties of CID 58621543?
CID 58621543 has a molecular weight of 1039.13 g/mol, XLogP of 12.33, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621543 is sourced from PubChem (CID 58621543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).