dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane

C25H47Cl2MnN5 — CID 160828419

IUPACdichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane
SMILESC.C.C[C@@H]1N[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc1n2.Cl[Mn]Cl
InChIInChI=1S/C23H39N5.2CH4.2ClH.Mn/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16;;;;;/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3;2*1H4;2*1H;/q;;;;;+2/p-2/t16-,17-,20+,21+,22+,23+;;;;;/m0...../s1
InChIKeySGMFKJNOLPWCIW-GBUKJXBZSA-L
MW543.53 g/mol
LogP5.85
Rot. Bonds

About dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane

dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane (PubChem CID 160828419) has the molecular formula C25H47Cl2MnN5 and a molecular weight of 543.53 g/mol. Its IUPAC name is dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane.

Molecular Properties

Compound Namedichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane
PubChem CID160828419
Molecular FormulaC25H47Cl2MnN5
Molecular Weight543.53 g/mol
Exact Mass542.26
IUPAC Namedichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane
SMILESC.C.C[C@@H]1N[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc1n2.Cl[Mn]Cl
InChIInChI=1S/C23H39N5.2CH4.2ClH.Mn/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16;;;;;/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3;2*1H4;2*1H;/q;;;;;+2/p-2/t16-,17-,20+,21+,22+,23+;;;;;/m0...../s1
InChIKeySGMFKJNOLPWCIW-GBUKJXBZSA-L
XLogP5.85
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane with MolForge

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Related Compounds

dichloromanganese;(2S,4S,9S,14S,19S,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867654
(2S,14R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 58595835
(2S,9R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867679
dichloromanganese;(2S,4R,9R,11R,14R,19R,21S)-2,11,21-trimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene
CID 164740984
tetrakis(dichloromanganese);tetrakis((4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene)
CID 161374572
(2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
CID 102076737
(3aR,7aR)-2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
CID 122398899
(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59602778
(14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59897822
(4R,9S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 162300662
dichloromanganese;(14R)-14-methyl-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane
CID 59891219
dichloromanganese;10,13,26-triaza-3,20-diazoniatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene
CID 59891271

Frequently Asked Questions

What is the IUPAC name of dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane?
The IUPAC name of dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane (CID 160828419) is dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane.
What is the SMILES notation for dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane?
The canonical SMILES for dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane is C.C.C[C@@H]1N[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc1n2.Cl[Mn]Cl.
What is the InChIKey of dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane?
The InChIKey is SGMFKJNOLPWCIW-GBUKJXBZSA-L. The full InChI is InChI=1S/C23H39N5.2CH4.2ClH.Mn/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16;;;;;/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3;2*1H4;2*1H;/q;;;;;+2/p-2/t16-,17-,20+,21+,22+,23+;;;;;/m0...../s1.
What are the key properties of dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane?
dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane has a molecular weight of 543.53 g/mol, XLogP of 5.85, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane is sourced from PubChem (CID 160828419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).