bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate

C65H138Cl4Mn3N22O2-2 — CID 162302988

IUPACbis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate
SMILESC1CCC2NCCNC3CCCC[C@H]3NCCNCCNC2C1.C[C@@H]1NCCNCCNCCNCCN[C@H]1C.C[C@H]1CNC2CCCCC2NC[C@H](C)NC[C@H](C)NCCN1.C[C@H]1NCCNCCNC2CCCCC2NCCN[C@@H]1C.Cl[Mn]Cl.Cl[Mn]Cl.[Mn].[N-]=C=O.[N-]=C=O
InChIInChI=1S/C18H37N5.C17H37N5.C16H35N5.C12H29N5.2CNO.4ClH.3Mn/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;1-13-10-20-15(3)12-22-17-7-5-4-6-16(17)21-11-14(2)19-9-8-18-13;1-13-14(2)19-11-12-21-16-6-4-3-5-15(16)20-10-8-17-7-9-18-13;1-11-12(2)17-10-8-15-6-4-13-3-5-14-7-9-16-11;2*2-1-3;;;;;;;/h15-23H,1-14H2;13-22H,4-12H2,1-3H3;13-21H,3-12H2,1-2H3;11-17H,3-10H2,1-2H3;;;4*1H;;;/q;;;;2*-1;;;;;;2*+2/p-4/t15-,16?,17?,18?;13-,14-,15-,16?,17?;13-,14-,15?,16?;11-,12-;;;;;;;;;/m1010........./s1
InChIKeyBFDOWIIZUDHEQD-KSVNFORSSA-J
MW1566.60 g/mol
LogP2.29
Rot. Bonds

About bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate

bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate (PubChem CID 162302988) has the molecular formula C65H138Cl4Mn3N22O2-2 and a molecular weight of 1566.60 g/mol. Its IUPAC name is bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate.

Molecular Properties

Compound Namebis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate
PubChem CID162302988
Molecular FormulaC65H138Cl4Mn3N22O2-2
Molecular Weight1566.60 g/mol
Exact Mass1563.83
IUPAC Namebis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate
SMILESC1CCC2NCCNC3CCCC[C@H]3NCCNCCNC2C1.C[C@@H]1NCCNCCNCCNCCN[C@H]1C.C[C@H]1CNC2CCCCC2NC[C@H](C)NC[C@H](C)NCCN1.C[C@H]1NCCNCCNC2CCCCC2NCCN[C@@H]1C.Cl[Mn]Cl.Cl[Mn]Cl.[Mn].[N-]=C=O.[N-]=C=O
InChIInChI=1S/C18H37N5.C17H37N5.C16H35N5.C12H29N5.2CNO.4ClH.3Mn/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;1-13-10-20-15(3)12-22-17-7-5-4-6-16(17)21-11-14(2)19-9-8-18-13;1-13-14(2)19-11-12-21-16-6-4-3-5-15(16)20-10-8-17-7-9-18-13;1-11-12(2)17-10-8-15-6-4-13-3-5-14-7-9-16-11;2*2-1-3;;;;;;;/h15-23H,1-14H2;13-22H,4-12H2,1-3H3;13-21H,3-12H2,1-2H3;11-17H,3-10H2,1-2H3;;;4*1H;;;/q;;;;2*-1;;;;;;2*+2/p-4/t15-,16?,17?,18?;13-,14-,15-,16?,17?;13-,14-,15?,16?;11-,12-;;;;;;;;;/m1010........./s1
InChIKeyBFDOWIIZUDHEQD-KSVNFORSSA-J
XLogP2.29
TPSA319.34 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.60
LogP ≤ 52.29
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate with MolForge

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Related Compounds

manganese;(11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate
CID 57696784
manganese;(1R,6R,11R,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate
CID 58758476
manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate
CID 60103665
Manganese;2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;diisocyanate
CID 60123946
tetrakis(dichloromanganese);14,14-dimethyl-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;(14R)-14-methyl-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;(4S,7S,10S)-4,7,10-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
CID 162302983

Frequently Asked Questions

What is the IUPAC name of bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate?
The IUPAC name of bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate (CID 162302988) is bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate.
What is the SMILES notation for bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate?
The canonical SMILES for bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate is C1CCC2NCCNC3CCCC[C@H]3NCCNCCNC2C1.C[C@@H]1NCCNCCNCCNCCN[C@H]1C.C[C@H]1CNC2CCCCC2NC[C@H](C)NC[C@H](C)NCCN1.C[C@H]1NCCNCCNC2CCCCC2NCCN[C@@H]1C.Cl[Mn]Cl.Cl[Mn]Cl.[Mn].[N-]=C=O.[N-]=C=O.
What is the InChIKey of bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate?
The InChIKey is BFDOWIIZUDHEQD-KSVNFORSSA-J. The full InChI is InChI=1S/C18H37N5.C17H37N5.C16H35N5.C12H29N5.2CNO.4ClH.3Mn/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;1-13-10-20-15(3)12-22-17-7-5-4-6-16(17)21-11-14(2)19-9-8-18-13;1-13-14(2)19-11-12-21-16-6-4-3-5-15(16)20-10-8-17-7-9-18-13;1-11-12(2)17-10-8-15-6-4-13-3-5-14-7-9-16-11;2*2-1-3;;;;;;;/h15-23H,1-14H2;13-22H,4-12H2,1-3H3;13-21H,3-12H2,1-2H3;11-17H,3-10H2,1-2H3;;;4*1H;;;/q;;;;2*-1;;;;;;2*+2/p-4/t15-,16?,17?,18?;13-,14-,15-,16?,17?;13-,14-,15?,16?;11-,12-;;;;;;;;;/m1010........./s1.
What are the key properties of bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate?
bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate has a molecular weight of 1566.60 g/mol, XLogP of 2.29, 0 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate is sourced from PubChem (CID 162302988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).