CID 139159034

C70H79Mn2N8O10 — CID 139159034

IUPAC—
SMILESCCC1(CC)c2ccc([n-]2)/[C-]=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc1[n-]2.[Mn+2].[Mn+3]
InChIInChI=1S/C70H79N8O10.2Mn/c1-5-69(6-2)65-29-25-53(75-65)49-71-57-17-9-13-21-61(57)85-45-41-81-37-33-79-35-39-83-43-47-87-63-23-15-11-19-59(63)73-51-55-27-31-67(77-55)70(7-3,8-4)68-32-28-56(78-68)52-74-60-20-12-16-24-64(60)88-48-44-84-40-36-80-34-38-82-42-46-86-62-22-14-10-18-58(62)72-50-54-26-30-66(69)76-54;;/h9-32,49-51H,5-8,33-48H2,1-4H3;;/q-5;+2;+3/b71-49+,72-50-,73-51-;;
InChIKeyGHORQAZBSJIELB-AFUKAVLPSA-N
MW1302.32 g/mol
LogP11.93
Rot. Bonds4

About CID 139159034

CID 139159034 (PubChem CID 139159034) has the molecular formula C70H79Mn2N8O10 and a molecular weight of 1302.32 g/mol.

Molecular Properties

Compound NameCID 139159034
PubChem CID139159034
Molecular FormulaC70H79Mn2N8O10
Molecular Weight1302.32 g/mol
Exact Mass1301.47
IUPAC Name—
SMILESCCC1(CC)c2ccc([n-]2)/[C-]=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc1[n-]2.[Mn+2].[Mn+3]
InChIInChI=1S/C70H79N8O10.2Mn/c1-5-69(6-2)65-29-25-53(75-65)49-71-57-17-9-13-21-61(57)85-45-41-81-37-33-79-35-39-83-43-47-87-63-23-15-11-19-59(63)73-51-55-27-31-67(77-55)70(7-3,8-4)68-32-28-56(78-68)52-74-60-20-12-16-24-64(60)88-48-44-84-40-36-80-34-38-82-42-46-86-62-22-14-10-18-58(62)72-50-54-26-30-66(69)76-54;;/h9-32,49-51H,5-8,33-48H2,1-4H3;;/q-5;+2;+3/b71-49+,72-50-,73-51-;;
InChIKeyGHORQAZBSJIELB-AFUKAVLPSA-N
XLogP11.93
TPSA198.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.32
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139159034?
The IUPAC name of CID 139159034 (CID 139159034) is not available.
What is the SMILES notation for CID 139159034?
The canonical SMILES for CID 139159034 is CCC1(CC)c2ccc([n-]2)/[C-]=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc1[n-]2.[Mn+2].[Mn+3].
What is the InChIKey of CID 139159034?
The InChIKey is GHORQAZBSJIELB-AFUKAVLPSA-N. The full InChI is InChI=1S/C70H79N8O10.2Mn/c1-5-69(6-2)65-29-25-53(75-65)49-71-57-17-9-13-21-61(57)85-45-41-81-37-33-79-35-39-83-43-47-87-63-23-15-11-19-59(63)73-51-55-27-31-67(77-55)70(7-3,8-4)68-32-28-56(78-68)52-74-60-20-12-16-24-64(60)88-48-44-84-40-36-80-34-38-82-42-46-86-62-22-14-10-18-58(62)72-50-54-26-30-66(69)76-54;;/h9-32,49-51H,5-8,33-48H2,1-4H3;;/q-5;+2;+3/b71-49+,72-50-,73-51-;;.
What are the key properties of CID 139159034?
CID 139159034 has a molecular weight of 1302.32 g/mol, XLogP of 11.93, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139159034 is sourced from PubChem (CID 139159034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).