3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene

C40H64N12 — CID 102187607

IUPAC3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene
SMILESCN1/C=C2C=NCCN=CC(=C/N(C)CCCCCCN(C)/C=C3/C=N\CC/N=C/C(=C/N(C)CCCCCC1)/C=N\CC/N=C/3)/C=N\CC\N=C/2
InChIInChI=1S/C40H64N12/c1-49-21-9-5-6-10-22-50(2)34-39-29-45-17-19-47-31-40(32-48-20-18-46-30-39)36-52(4)24-12-8-7-11-23-51(3)35-38-27-43-15-13-41-25-37(33-49)26-42-14-16-44-28-38/h25-36H,5-24H2,1-4H3/b37-33-,38-35-,39-34-,40-36-,41-25-,42-26+,43-27+,44-28-,45-29-,46-30?,47-31-,48-32?
InChIKeySTOUEZKTTRBSPM-WXZFWEPGSA-N
MW713.04 g/mol
LogP4.98
Rot. Bonds

About 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene

3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene (PubChem CID 102187607) has the molecular formula C40H64N12 and a molecular weight of 713.04 g/mol. Its IUPAC name is 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene.

Molecular Properties

Compound Name3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene
PubChem CID102187607
Molecular FormulaC40H64N12
Molecular Weight713.04 g/mol
Exact Mass712.54
IUPAC Name3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene
SMILESCN1/C=C2C=NCCN=CC(=C/N(C)CCCCCCN(C)/C=C3/C=N\CC/N=C/C(=C/N(C)CCCCCC1)/C=N\CC/N=C/3)/C=N\CC\N=C/2
InChIInChI=1S/C40H64N12/c1-49-21-9-5-6-10-22-50(2)34-39-29-45-17-19-47-31-40(32-48-20-18-46-30-39)36-52(4)24-12-8-7-11-23-51(3)35-38-27-43-15-13-41-25-37(33-49)26-42-14-16-44-28-38/h25-36H,5-24H2,1-4H3/b37-33-,38-35-,39-34-,40-36-,41-25-,42-26+,43-27+,44-28-,45-29-,46-30?,47-31-,48-32?
InChIKeySTOUEZKTTRBSPM-WXZFWEPGSA-N
XLogP4.98
TPSA111.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.04
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene with MolForge

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Related Compounds

3,7,18,22-Tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene
CID 102187606
3,11,22,30-Tetramethyl-3,11,15,18,22,30,34,37,40,43,46,49-dodecazatricyclo[30.6.6.613,20]pentaconta-1,12,14,18,20,31,33,37,39,43,45,49-dodecaene
CID 102187608
N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine
CID 102343701

Frequently Asked Questions

What is the IUPAC name of 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene?
The IUPAC name of 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene (CID 102187607) is 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene.
What is the SMILES notation for 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene?
The canonical SMILES for 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene is CN1/C=C2C=NCCN=CC(=C/N(C)CCCCCCN(C)/C=C3/C=N\CC/N=C/C(=C/N(C)CCCCCC1)/C=N\CC/N=C/3)/C=N\CC\N=C/2.
What is the InChIKey of 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene?
The InChIKey is STOUEZKTTRBSPM-WXZFWEPGSA-N. The full InChI is InChI=1S/C40H64N12/c1-49-21-9-5-6-10-22-50(2)34-39-29-45-17-19-47-31-40(32-48-20-18-46-30-39)36-52(4)24-12-8-7-11-23-51(3)35-38-27-43-15-13-41-25-37(33-49)26-42-14-16-44-28-38/h25-36H,5-24H2,1-4H3/b37-33-,38-35-,39-34-,40-36-,41-25-,42-26+,43-27+,44-28-,45-29-,46-30?,47-31-,48-32?.
What are the key properties of 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene?
3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene has a molecular weight of 713.04 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,21,28-tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene is sourced from PubChem (CID 102187607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).