CID 58203030

C48H52N5O3Re- — CID 58203030

IUPAC—
SMILES[Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCCCCCCCO2
InChIInChI=1S/C48H52N5O3.Re/c1-2-6-10-19-37-24-26-43(51-35-37)45-22-18-23-46(53-45)44-27-25-38(36-52-44)54-30-15-7-4-5-9-17-32-56-48-34-47(55-31-16-8-3-1)39(41-20-11-13-28-49-41)33-40(48)42-21-12-14-29-50-42;/h11-14,18,20-29,34-36H,1-10,15-17,19,30-32H2;/q-1;
InChIKeyBLTNDUKPXMVHEM-UHFFFAOYSA-N
MW933.18 g/mol
LogP11.59
Rot. Bonds2

About CID 58203030

CID 58203030 (PubChem CID 58203030) has the molecular formula C48H52N5O3Re- and a molecular weight of 933.18 g/mol.

Molecular Properties

Compound NameCID 58203030
PubChem CID58203030
Molecular FormulaC48H52N5O3Re-
Molecular Weight933.18 g/mol
Exact Mass933.36
IUPAC Name—
SMILES[Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCCCCCCCO2
InChIInChI=1S/C48H52N5O3.Re/c1-2-6-10-19-37-24-26-43(51-35-37)45-22-18-23-46(53-45)44-27-25-38(36-52-44)54-30-15-7-4-5-9-17-32-56-48-34-47(55-31-16-8-3-1)39(41-20-11-13-28-49-41)33-40(48)42-21-12-14-29-50-42;/h11-14,18,20-29,34-36H,1-10,15-17,19,30-32H2;/q-1;
InChIKeyBLTNDUKPXMVHEM-UHFFFAOYSA-N
XLogP11.59
TPSA92.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.18
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 58621543
CID 58621543
[(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 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
LFe,HHT-tris{(R)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-[4-nitrophenyl]ethyl)methanimine}diiron(II) tetrachloride
CID 75731927
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
LZn,HHT-tris{(R)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-[4-nitrophenyl]ethyl)methanimine}dizinc(II) tetrakis(perchlorate)
CID 75731947

Frequently Asked Questions

What is the IUPAC name of CID 58203030?
The IUPAC name of CID 58203030 (CID 58203030) is not available.
What is the SMILES notation for CID 58203030?
The canonical SMILES for CID 58203030 is [Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCCCCCCCO2.
What is the InChIKey of CID 58203030?
The InChIKey is BLTNDUKPXMVHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N5O3.Re/c1-2-6-10-19-37-24-26-43(51-35-37)45-22-18-23-46(53-45)44-27-25-38(36-52-44)54-30-15-7-4-5-9-17-32-56-48-34-47(55-31-16-8-3-1)39(41-20-11-13-28-49-41)33-40(48)42-21-12-14-29-50-42;/h11-14,18,20-29,34-36H,1-10,15-17,19,30-32H2;/q-1;.
What are the key properties of CID 58203030?
CID 58203030 has a molecular weight of 933.18 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58203030 is sourced from PubChem (CID 58203030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).