dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol

C38H66N10O2Zn2+4 — CID 6395176

IUPACdizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol
SMILESCc1cc2c(O)c(c1)CNCCN1CCNCCN(CCNCc3cc(C)cc(c3O)CNCCN3CCNCCN(CCNC2)CC3)CC1.[Zn+2].[Zn+2]
InChIInChI=1S/C38H66N10O2.2Zn/c1-31-23-33-27-41-7-15-45-11-3-39-5-13-47(21-19-45)17-9-43-29-35-25-32(2)26-36(38(35)50)30-44-10-18-48-14-6-40-4-12-46(20-22-48)16-8-42-28-34(24-31)37(33)49;;/h23-26,39-44,49-50H,3-22,27-30H2,1-2H3;;/q;2*+2
InChIKeyWHOSAPKKOBSAMX-UHFFFAOYSA-N
MW825.79 g/mol
LogP0.20
Rot. Bonds

About dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol

dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol (PubChem CID 6395176) has the molecular formula C38H66N10O2Zn2+4 and a molecular weight of 825.79 g/mol. Its IUPAC name is dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol.

Molecular Properties

Compound Namedizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol
PubChem CID6395176
Molecular FormulaC38H66N10O2Zn2+4
Molecular Weight825.79 g/mol
Exact Mass822.39
IUPAC Namedizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol
SMILESCc1cc2c(O)c(c1)CNCCN1CCNCCN(CCNCc3cc(C)cc(c3O)CNCCN3CCNCCN(CCNC2)CC3)CC1.[Zn+2].[Zn+2]
InChIInChI=1S/C38H66N10O2.2Zn/c1-31-23-33-27-41-7-15-45-11-3-39-5-13-47(21-19-45)17-9-43-29-35-25-32(2)26-36(38(35)50)30-44-10-18-48-14-6-40-4-12-46(20-22-48)16-8-42-28-34(24-31)37(33)49;;/h23-26,39-44,49-50H,3-22,27-30H2,1-2H3;;/q;2*+2
InChIKeyWHOSAPKKOBSAMX-UHFFFAOYSA-N
XLogP0.20
TPSA125.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.79
LogP ≤ 50.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol?
The IUPAC name of dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol (CID 6395176) is dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol.
What is the SMILES notation for dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol?
The canonical SMILES for dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol is Cc1cc2c(O)c(c1)CNCCN1CCNCCN(CCNCc3cc(C)cc(c3O)CNCCN3CCNCCN(CCNC2)CC3)CC1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol?
The InChIKey is WHOSAPKKOBSAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N10O2.2Zn/c1-31-23-33-27-41-7-15-45-11-3-39-5-13-47(21-19-45)17-9-43-29-35-25-32(2)26-36(38(35)50)30-44-10-18-48-14-6-40-4-12-46(20-22-48)16-8-42-28-34(24-31)37(33)49;;/h23-26,39-44,49-50H,3-22,27-30H2,1-2H3;;/q;2*+2.
What are the key properties of dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol?
dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol has a molecular weight of 825.79 g/mol, XLogP of 0.20, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;8,28-dimethyl-1,4,12,15,18,21,24,32,35,38-decazapentacyclo[33.5.2.215,21.16,10.126,30]hexatetraconta-6,8,10(46),26(43),27,29-hexaene-43,46-diol is sourced from PubChem (CID 6395176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).