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

C48H83Cl5Mn2N10S2 — CID 162291515

IUPAC24-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
SMILESCCCS.CCCSc1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2.Cl[Mn]Cl.Cl[Mn]Cl.Clc1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2
InChIInChI=1S/C24H41N5S.C21H34ClN5.C3H8S.4ClH.2Mn/c1-2-13-30-20-14-18-16-27-23-9-5-3-7-21(23)25-11-12-26-22-8-4-6-10-24(22)28-17-19(15-20)29-18;22-15-11-16-13-25-20-7-3-1-5-18(20)23-9-10-24-19-6-2-4-8-21(19)26-14-17(12-15)27-16;1-2-3-4;;;;;;/h14-15,21-28H,2-13,16-17H2,1H3;11-12,18-21,23-26H,1-10,13-14H2;4H,2-3H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyARYBPPAXGYTQGU-UHFFFAOYSA-J
MW1151.54 g/mol
LogP10.39
Rot. Bonds4

About 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

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 (PubChem CID 162291515) has the molecular formula C48H83Cl5Mn2N10S2 and a molecular weight of 1151.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-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
PubChem CID162291515
Molecular FormulaC48H83Cl5Mn2N10S2
Molecular Weight1151.54 g/mol
Exact Mass1148.34
IUPAC Name24-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
SMILESCCCS.CCCSc1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2.Cl[Mn]Cl.Cl[Mn]Cl.Clc1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2
InChIInChI=1S/C24H41N5S.C21H34ClN5.C3H8S.4ClH.2Mn/c1-2-13-30-20-14-18-16-27-23-9-5-3-7-21(23)25-11-12-26-22-8-4-6-10-24(22)28-17-19(15-20)29-18;22-15-11-16-13-25-20-7-3-1-5-18(20)23-9-10-24-19-6-2-4-8-21(19)26-14-17(12-15)27-16;1-2-3-4;;;;;;/h14-15,21-28H,2-13,16-17H2,1H3;11-12,18-21,23-26H,1-10,13-14H2;4H,2-3H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyARYBPPAXGYTQGU-UHFFFAOYSA-J
XLogP10.39
TPSA122.02 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.54
LogP ≤ 510.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCS.CCCSc1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2.Cl[Mn]Cl.Cl[Mn]Cl.Clc1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2.
What is the InChIKey of 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?
The InChIKey is ARYBPPAXGYTQGU-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H41N5S.C21H34ClN5.C3H8S.4ClH.2Mn/c1-2-13-30-20-14-18-16-27-23-9-5-3-7-21(23)25-11-12-26-22-8-4-6-10-24(22)28-17-19(15-20)29-18;22-15-11-16-13-25-20-7-3-1-5-18(20)23-9-10-24-19-6-2-4-8-21(19)26-14-17(12-15)27-16;1-2-3-4;;;;;;/h14-15,21-28H,2-13,16-17H2,1H3;11-12,18-21,23-26H,1-10,13-14H2;4H,2-3H2,1H3;4*1H;;/q;;;;;;;2*+2/p-4.
What are the key properties of 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?
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 has a molecular weight of 1151.54 g/mol, XLogP of 10.39, 4 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162291515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).