(4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese

C25H43Cl2MnN5S — CID 59867680

IUPAC(4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese
SMILESCC(C)(C)Sc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl
InChIInChI=1S/C25H43N5S.2ClH.Mn/c1-25(2,3)31-20-14-18-16-28-23-10-6-4-8-21(23)26-12-13-27-22-9-5-7-11-24(22)29-17-19(15-20)30-18;;;/h14-15,21-24,26-29H,4-13,16-17H2,1-3H3;2*1H;/q;;;+2/p-2/t21-,22-,23-,24-;;;/m1.../s1
InChIKeyVNTMDXTYRMSTAR-KFMKQTIHSA-L
MW571.57 g/mol
LogP5.34
Rot. Bonds1

About (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese

(4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese (PubChem CID 59867680) has the molecular formula C25H43Cl2MnN5S and a molecular weight of 571.57 g/mol. Its IUPAC name is (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese.

Molecular Properties

Compound Name(4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese
PubChem CID59867680
Molecular FormulaC25H43Cl2MnN5S
Molecular Weight571.57 g/mol
Exact Mass570.20
IUPAC Name(4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese
SMILESCC(C)(C)Sc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl
InChIInChI=1S/C25H43N5S.2ClH.Mn/c1-25(2,3)31-20-14-18-16-28-23-10-6-4-8-21(23)26-12-13-27-22-9-5-7-11-24(22)29-17-19(15-20)30-18;;;/h14-15,21-24,26-29H,4-13,16-17H2,1-3H3;2*1H;/q;;;+2/p-2/t21-,22-,23-,24-;;;/m1.../s1
InChIKeyVNTMDXTYRMSTAR-KFMKQTIHSA-L
XLogP5.34
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate
CID 59383849
24-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;bis(dichloromanganese);propane-1-thiol;24-propylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene
CID 162291515
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
bis(dichloromanganese);2-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylcarbamoyloxy]ethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate
CID 59867690
(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
(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
carbanide;manganese;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 146901665
carbanide;manganese;(4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;yttrium
CID 58292386
CID 58795118
CID 58795118
(4S,9S,19S,24S)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 101400439
(4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene
CID 24939617

Frequently Asked Questions

What is the IUPAC name of (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese?
The IUPAC name of (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese (CID 59867680) is (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese.
What is the SMILES notation for (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese?
The canonical SMILES for (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese is CC(C)(C)Sc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl.
What is the InChIKey of (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese?
The InChIKey is VNTMDXTYRMSTAR-KFMKQTIHSA-L. The full InChI is InChI=1S/C25H43N5S.2ClH.Mn/c1-25(2,3)31-20-14-18-16-28-23-10-6-4-8-21(23)26-12-13-27-22-9-5-7-11-24(22)29-17-19(15-20)30-18;;;/h14-15,21-24,26-29H,4-13,16-17H2,1-3H3;2*1H;/q;;;+2/p-2/t21-,22-,23-,24-;;;/m1.../s1.
What are the key properties of (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese?
(4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese has a molecular weight of 571.57 g/mol, XLogP of 5.34, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,14R,19R)-24-tert-butylsulfanyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene;dichloromanganese is sourced from PubChem (CID 59867680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).