cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C28H52CoN12 — CID 175171862

IUPACcobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CNC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2N1)C1NCCNC61)C1NCCNC51)C1NCCNC41.[Co]
InChIInChI=1S/C28H52N12.Co/c1-2-30-22-14-10-16-24-26(34-6-5-32-24)18(39-16)12-20-28-27(35-7-8-36-28)19(40-20)11-17-25-23(31-3-4-33-25)15(38-17)9-13(37-14)21(22)29-1;/h13-40H,1-12H2;
InChIKeyXMZQMOKAROLDGG-UHFFFAOYSA-N
MW615.74 g/mol
LogP-5.36
Rot. Bonds

About cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 175171862) has the molecular formula C28H52CoN12 and a molecular weight of 615.74 g/mol. Its IUPAC name is cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Namecobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID175171862
Molecular FormulaC28H52CoN12
Molecular Weight615.74 g/mol
Exact Mass615.38
IUPAC Namecobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CNC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2N1)C1NCCNC61)C1NCCNC51)C1NCCNC41.[Co]
InChIInChI=1S/C28H52N12.Co/c1-2-30-22-14-10-16-24-26(34-6-5-32-24)18(39-16)12-20-28-27(35-7-8-36-28)19(40-20)11-17-25-23(31-3-4-33-25)15(38-17)9-13(37-14)21(22)29-1;/h13-40H,1-12H2;
InChIKeyXMZQMOKAROLDGG-UHFFFAOYSA-N
XLogP-5.36
TPSA144.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 5-5.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 175171862) is cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CNC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2N1)C1NCCNC61)C1NCCNC51)C1NCCNC41.[Co].
What is the InChIKey of cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is XMZQMOKAROLDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N12.Co/c1-2-30-22-14-10-16-24-26(34-6-5-32-24)18(39-16)12-20-28-27(35-7-8-36-28)19(40-20)11-17-25-23(31-3-4-33-25)15(38-17)9-13(37-14)21(22)29-1;/h13-40H,1-12H2;.
What are the key properties of cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 615.74 g/mol, XLogP of -5.36, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 175171862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).