heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium

C231H385N56O14Re-7 — CID 173461347

IUPACheptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium
SMILESO=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Re]
InChIInChI=1S/7C33H56N8O2.Re/c7*42-33(43)23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;/h7*16-32,34-41H,1-15H2,(H,42,43);/p-7
InChIKeyHCJMJPGUAIENEH-UHFFFAOYSA-G
MW4357.21 g/mol
LogP4.07
Rot. Bonds7

About heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium

heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium (PubChem CID 173461347) has the molecular formula C231H385N56O14Re-7 and a molecular weight of 4357.21 g/mol. Its IUPAC name is heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium.

Molecular Properties

Compound Nameheptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium
PubChem CID173461347
Molecular FormulaC231H385N56O14Re-7
Molecular Weight4357.21 g/mol
Exact Mass4355.07
IUPAC Nameheptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium
SMILESO=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Re]
InChIInChI=1S/7C33H56N8O2.Re/c7*42-33(43)23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;/h7*16-32,34-41H,1-15H2,(H,42,43);/p-7
InChIKeyHCJMJPGUAIENEH-UHFFFAOYSA-G
XLogP4.07
TPSA954.59 Ų
H-Bond Donors56
H-Bond Acceptors70
Rotatable Bonds7
Heavy Atoms302
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004357.21
LogP ≤ 54.07
H-Bond Donors ≤ 556
H-Bond Acceptors ≤ 1070

Analyze heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium?
The IUPAC name of heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium (CID 173461347) is heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium.
What is the SMILES notation for heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium?
The canonical SMILES for heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium is O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Re].
What is the InChIKey of heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium?
The InChIKey is HCJMJPGUAIENEH-UHFFFAOYSA-G. The full InChI is InChI=1S/7C33H56N8O2.Re/c7*42-33(43)23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;/h7*16-32,34-41H,1-15H2,(H,42,43);/p-7.
What are the key properties of heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium?
heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium has a molecular weight of 4357.21 g/mol, XLogP of 4.07, 7 rotatable bonds, 56 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium is sourced from PubChem (CID 173461347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).