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

C42H68N12 — CID 102187608

IUPAC3,11,22,30-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
SMILESCN1/C=C2\C=N/CC/N=C\C(=C\N(C)CCCCCCCN(C)/C=C3/C=N\CC/N=C/C(=C/N(C)CCCCCCC1)/C=N\CC/N=C/3)\C=N\CC/N=C\2
InChIInChI=1S/C42H68N12/c1-51-23-11-7-5-8-12-24-52(2)36-41-31-47-19-21-49-33-42(34-50-22-20-48-32-41)38-54(4)26-14-10-6-9-13-25-53(3)37-40-29-45-17-15-43-27-39(35-51)28-44-16-18-46-30-40/h27-38H,5-26H2,1-4H3/b39-35-,40-37-,41-36-,42-38+,43-27-,44-28-,45-29-,46-30+,47-31-,48-32+,49-33+,50-34-
InChIKeyVHPSDBNIEHSCEP-DQICJNMUSA-N
MW741.09 g/mol
LogP5.76
Rot. Bonds

About 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

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 (PubChem CID 102187608) has the molecular formula C42H68N12 and a molecular weight of 741.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,11,22,30-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
PubChem CID102187608
Molecular FormulaC42H68N12
Molecular Weight741.09 g/mol
Exact Mass740.57
IUPAC Name3,11,22,30-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
SMILESCN1/C=C2\C=N/CC/N=C\C(=C\N(C)CCCCCCCN(C)/C=C3/C=N\CC/N=C/C(=C/N(C)CCCCCCC1)/C=N\CC/N=C/3)\C=N\CC/N=C\2
InChIInChI=1S/C42H68N12/c1-51-23-11-7-5-8-12-24-52(2)36-41-31-47-19-21-49-33-42(34-50-22-20-48-32-41)38-54(4)26-14-10-6-9-13-25-53(3)37-40-29-45-17-15-43-27-39(35-51)28-44-16-18-46-30-40/h27-38H,5-26H2,1-4H3/b39-35-,40-37-,41-36-,42-38+,43-27-,44-28-,45-29-,46-30+,47-31-,48-32+,49-33+,50-34-
InChIKeyVHPSDBNIEHSCEP-DQICJNMUSA-N
XLogP5.76
TPSA111.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.09
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 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
3,10,21,28-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
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 3,11,22,30-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1/C=C2\C=N/CC/N=C\C(=C\N(C)CCCCCCCN(C)/C=C3/C=N\CC/N=C/C(=C/N(C)CCCCCCC1)/C=N\CC/N=C/3)\C=N\CC/N=C\2.
What is the InChIKey of 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?
The InChIKey is VHPSDBNIEHSCEP-DQICJNMUSA-N. The full InChI is InChI=1S/C42H68N12/c1-51-23-11-7-5-8-12-24-52(2)36-41-31-47-19-21-49-33-42(34-50-22-20-48-32-41)38-54(4)26-14-10-6-9-13-25-53(3)37-40-29-45-17-15-43-27-39(35-51)28-44-16-18-46-30-40/h27-38H,5-26H2,1-4H3/b39-35-,40-37-,41-36-,42-38+,43-27-,44-28-,45-29-,46-30+,47-31-,48-32+,49-33+,50-34-.
What are the key properties of 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?
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 has a molecular weight of 741.09 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102187608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).